(4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile

C135H159BrF4N22O12 — CID 159110487

IUPAC(4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile
SMILESCC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(C#N)c(F)c1.CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(F)c(Br)c1.CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(F)c(C#N)c1.COc1ccc([C@H](CC(C)=O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cc1F.Cn1nc(C[C@@H](CC(=O)O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1OCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C32H44N4O3.2C26H28FN5O2.C26H31FN4O3.C25H28BrFN4O2/c1-31(2,3)24-15-22(16-25(19-24)32(4,5)6)23(18-29(37)38)17-27-20-28(36(7)35-27)39-14-12-26-11-10-21-9-8-13-33-30(21)34-26;1-17(33)12-20(19-6-8-24(27)21(13-19)16-28)14-23-15-25(32(2)31-23)34-11-9-22-7-5-18-4-3-10-29-26(18)30-22;1-17(33)12-21(19-5-6-20(16-28)24(27)14-19)13-23-15-25(32(2)31-23)34-11-9-22-8-7-18-4-3-10-29-26(18)30-22;1-17(32)13-20(19-7-9-24(33-3)23(27)15-19)14-22-16-25(31(2)30-22)34-12-10-21-8-6-18-5-4-11-28-26(18)29-21;1-16(32)12-19(18-6-8-23(27)22(26)14-18)13-21-15-24(31(2)30-21)33-11-9-20-7-5-17-4-3-10-28-25(17)29-20/h10-11,15-16,19-20,23H,8-9,12-14,17-18H2,1-7H3,(H,33,34)(H,37,38);5-8,13,15,20H,3-4,9-12,14H2,1-2H3,(H,29,30);5-8,14-15,21H,3-4,9-13H2,1-2H3,(H,29,30);6-9,15-16,20H,4-5,10-14H2,1-3H3,(H,28,29);5-8,14-15,19H,3-4,9-13H2,1-2H3,(H,28,29)/t23-;20-;21-;20-;19-/m01111/s1
InChIKeyKEKQIIJMWVTQOV-LWPPTPIESA-N
MW2437.79 g/mol
LogP23.66
Rot. Bonds46

About (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile

(4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile (PubChem CID 159110487) has the molecular formula C135H159BrF4N22O12 and a molecular weight of 2437.79 g/mol. Its IUPAC name is (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile.

Molecular Properties

Compound Name(4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile
PubChem CID159110487
Molecular FormulaC135H159BrF4N22O12
Molecular Weight2437.79 g/mol
Exact Mass2435.16
IUPAC Name(4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile
SMILESCC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(C#N)c(F)c1.CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(F)c(Br)c1.CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(F)c(C#N)c1.COc1ccc([C@H](CC(C)=O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cc1F.Cn1nc(C[C@@H](CC(=O)O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1OCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C32H44N4O3.2C26H28FN5O2.C26H31FN4O3.C25H28BrFN4O2/c1-31(2,3)24-15-22(16-25(19-24)32(4,5)6)23(18-29(37)38)17-27-20-28(36(7)35-27)39-14-12-26-11-10-21-9-8-13-33-30(21)34-26;1-17(33)12-20(19-6-8-24(27)21(13-19)16-28)14-23-15-25(32(2)31-23)34-11-9-22-7-5-18-4-3-10-29-26(18)30-22;1-17(33)12-21(19-5-6-20(16-28)24(27)14-19)13-23-15-25(32(2)31-23)34-11-9-22-8-7-18-4-3-10-29-26(18)30-22;1-17(32)13-20(19-7-9-24(33-3)23(27)15-19)14-22-16-25(31(2)30-22)34-12-10-21-8-6-18-5-4-11-28-26(18)29-21;1-16(32)12-19(18-6-8-23(27)22(26)14-18)13-21-15-24(31(2)30-21)33-11-9-20-7-5-17-4-3-10-28-25(17)29-20/h10-11,15-16,19-20,23H,8-9,12-14,17-18H2,1-7H3,(H,33,34)(H,37,38);5-8,13,15,20H,3-4,9-12,14H2,1-2H3,(H,29,30);5-8,14-15,21H,3-4,9-13H2,1-2H3,(H,29,30);6-9,15-16,20H,4-5,10-14H2,1-3H3,(H,28,29);5-8,14-15,19H,3-4,9-13H2,1-2H3,(H,28,29)/t23-;20-;21-;20-;19-/m01111/s1
InChIKeyKEKQIIJMWVTQOV-LWPPTPIESA-N
XLogP23.66
TPSA422.24 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds46
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002437.79
LogP ≤ 523.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Analyze (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile with MolForge

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Related Compounds

3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 146250337
2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile
CID 159110489
3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 147380023
3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid
CID 135223062
3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 10072507
3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 153388798
(4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one
CID 158270555
3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide
CID 135227355
3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 153388735
ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 153388742
3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 147011655
3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 153388801

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile?
The IUPAC name of (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile (CID 159110487) is (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile.
What is the SMILES notation for (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile?
The canonical SMILES for (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile is CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(C#N)c(F)c1.CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(F)c(Br)c1.CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(F)c(C#N)c1.COc1ccc([C@H](CC(C)=O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cc1F.Cn1nc(C[C@@H](CC(=O)O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1OCCc1ccc2c(n1)NCCC2.
What is the InChIKey of (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile?
The InChIKey is KEKQIIJMWVTQOV-LWPPTPIESA-N. The full InChI is InChI=1S/C32H44N4O3.2C26H28FN5O2.C26H31FN4O3.C25H28BrFN4O2/c1-31(2,3)24-15-22(16-25(19-24)32(4,5)6)23(18-29(37)38)17-27-20-28(36(7)35-27)39-14-12-26-11-10-21-9-8-13-33-30(21)34-26;1-17(33)12-20(19-6-8-24(27)21(13-19)16-28)14-23-15-25(32(2)31-23)34-11-9-22-7-5-18-4-3-10-29-26(18)30-22;1-17(33)12-21(19-5-6-20(16-28)24(27)14-19)13-23-15-25(32(2)31-23)34-11-9-22-8-7-18-4-3-10-29-26(18)30-22;1-17(32)13-20(19-7-9-24(33-3)23(27)15-19)14-22-16-25(31(2)30-22)34-12-10-21-8-6-18-5-4-11-28-26(18)29-21;1-16(32)12-19(18-6-8-23(27)22(26)14-18)13-21-15-24(31(2)30-21)33-11-9-20-7-5-17-4-3-10-28-25(17)29-20/h10-11,15-16,19-20,23H,8-9,12-14,17-18H2,1-7H3,(H,33,34)(H,37,38);5-8,13,15,20H,3-4,9-12,14H2,1-2H3,(H,29,30);5-8,14-15,21H,3-4,9-13H2,1-2H3,(H,29,30);6-9,15-16,20H,4-5,10-14H2,1-3H3,(H,28,29);5-8,14-15,19H,3-4,9-13H2,1-2H3,(H,28,29)/t23-;20-;21-;20-;19-/m01111/s1.
What are the key properties of (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile?
(4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile has a molecular weight of 2437.79 g/mol, XLogP of 23.66, 46 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromo-4-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;(3S)-3-(3,5-ditert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid;(4S)-4-(3-fluoro-4-methoxyphenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one;2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile;2-fluoro-5-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile is sourced from PubChem (CID 159110487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).