(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H41FN4O5 — CID 86576761

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCC(c4ccncc4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H41FN4O5/c1-20-24-8-7-17-45-31(24)27(37)18-25(20)30-26-19-28(34(42)41-15-11-23(12-16-41)22-9-13-38-14-10-22)40(6)33(26)39-21(2)29(30)32(35(43)44)46-36(3,4)5/h9-10,13-14,18-19,23,32H,7-8,11-12,15-17H2,1-6H3,(H,43,44)/t32-/m0/s1
InChIKeyUCLBUFCYBDYQEF-YTTGMZPUSA-N
MW628.75 g/mol
LogP6.68
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86576761) has the molecular formula C36H41FN4O5 and a molecular weight of 628.75 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86576761
Molecular FormulaC36H41FN4O5
Molecular Weight628.75 g/mol
Exact Mass628.31
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCC(c4ccncc4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H41FN4O5/c1-20-24-8-7-17-45-31(24)27(37)18-25(20)30-26-19-28(34(42)41-15-11-23(12-16-41)22-9-13-38-14-10-22)40(6)33(26)39-21(2)29(30)32(35(43)44)46-36(3,4)5/h9-10,13-14,18-19,23,32H,7-8,11-12,15-17H2,1-6H3,(H,43,44)/t32-/m0/s1
InChIKeyUCLBUFCYBDYQEF-YTTGMZPUSA-N
XLogP6.68
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86576761) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(C(=O)N3CCC(c4ccncc4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UCLBUFCYBDYQEF-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H41FN4O5/c1-20-24-8-7-17-45-31(24)27(37)18-25(20)30-26-19-28(34(42)41-15-11-23(12-16-41)22-9-13-38-14-10-22)40(6)33(26)39-21(2)29(30)32(35(43)44)46-36(3,4)5/h9-10,13-14,18-19,23,32H,7-8,11-12,15-17H2,1-6H3,(H,43,44)/t32-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 628.75 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86576761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).