(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C40H45FN4O7 — CID 86577059

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCC4(CC3)CC(Cc3cccnc3)C(=O)O4)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H45FN4O7/c1-22-26-10-8-16-50-33(26)29(41)18-27(22)32-28-19-30(44(6)35(28)43-23(2)31(32)34(37(47)48)51-39(3,4)5)36(46)45-14-11-40(12-15-45)20-25(38(49)52-40)17-24-9-7-13-42-21-24/h7,9,13,18-19,21,25,34H,8,10-12,14-17,20H2,1-6H3,(H,47,48)/t25?,34-/m0/s1
InChIKeyKENQXNPFAAXVIW-NCJJPXCVSA-N
MW712.82 g/mol
LogP6.44
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577059) has the molecular formula C40H45FN4O7 and a molecular weight of 712.82 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86577059
Molecular FormulaC40H45FN4O7
Molecular Weight712.82 g/mol
Exact Mass712.33
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCC4(CC3)CC(Cc3cccnc3)C(=O)O4)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H45FN4O7/c1-22-26-10-8-16-50-33(26)29(41)18-27(22)32-28-19-30(44(6)35(28)43-23(2)31(32)34(37(47)48)51-39(3,4)5)36(46)45-14-11-40(12-15-45)20-25(38(49)52-40)17-24-9-7-13-42-21-24/h7,9,13,18-19,21,25,34H,8,10-12,14-17,20H2,1-6H3,(H,47,48)/t25?,34-/m0/s1
InChIKeyKENQXNPFAAXVIW-NCJJPXCVSA-N
XLogP6.44
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

CID 66692354
CID 66692354
CID 66695835
CID 66695835
CID 71259168
CID 71259168
CID 85469798
CID 85469798
CID 71209363
CID 71209363
CID 168272052
CID 168272052
CID 118902990
CID 118902990
CID 118909575
CID 118909575
CID 118909576
CID 118909576
CID 118909596
CID 118909596
CID 163202402
CID 163202402
CID 71209041
CID 71209041

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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577059) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(Cc3cccnc3)C(=O)O4)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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KENQXNPFAAXVIW-NCJJPXCVSA-N. The full InChI is InChI=1S/C40H45FN4O7/c1-22-26-10-8-16-50-33(26)29(41)18-27(22)32-28-19-30(44(6)35(28)43-23(2)31(32)34(37(47)48)51-39(3,4)5)36(46)45-14-11-40(12-15-45)20-25(38(49)52-40)17-24-9-7-13-42-21-24/h7,9,13,18-19,21,25,34H,8,10-12,14-17,20H2,1-6H3,(H,47,48)/t25?,34-/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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 712.82 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[2-oxo-3-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).