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

C35H38FN5O5 — CID 86579512

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(1-methylindazole-5-carbonyl)amino]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(CNC(=O)c3ccc4c(cnn4C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H38FN5O5/c1-18-23-9-8-12-45-30(23)26(36)15-24(18)29-25-14-22(17-37-33(42)20-10-11-27-21(13-20)16-38-41(27)7)40(6)32(25)39-19(2)28(29)31(34(43)44)46-35(3,4)5/h10-11,13-16,31H,8-9,12,17H2,1-7H3,(H,37,42)(H,43,44)/t31-/m0/s1
InChIKeyKWLJWUXSJZHKJO-HKBQPEDESA-N
MW627.72 g/mol
LogP6.08
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(1-methylindazole-5-carbonyl)amino]methyl]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-[[(1-methylindazole-5-carbonyl)amino]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579512) has the molecular formula C35H38FN5O5 and a molecular weight of 627.72 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(1-methylindazole-5-carbonyl)amino]methyl]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-[[(1-methylindazole-5-carbonyl)amino]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579512
Molecular FormulaC35H38FN5O5
Molecular Weight627.72 g/mol
Exact Mass627.29
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(1-methylindazole-5-carbonyl)amino]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(CNC(=O)c3ccc4c(cnn4C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H38FN5O5/c1-18-23-9-8-12-45-30(23)26(36)15-24(18)29-25-14-22(17-37-33(42)20-10-11-27-21(13-20)16-38-41(27)7)40(6)32(25)39-19(2)28(29)31(34(43)44)46-35(3,4)5/h10-11,13-16,31H,8-9,12,17H2,1-7H3,(H,37,42)(H,43,44)/t31-/m0/s1
InChIKeyKWLJWUXSJZHKJO-HKBQPEDESA-N
XLogP6.08
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(1-methylindazole-5-carbonyl)amino]methyl]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-[[(1-methylindazole-5-carbonyl)amino]methyl]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-[[(1-methylindazole-5-carbonyl)amino]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579512) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(1-methylindazole-5-carbonyl)amino]methyl]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-[[(1-methylindazole-5-carbonyl)amino]methyl]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-[[(1-methylindazole-5-carbonyl)amino]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(CNC(=O)c3ccc4c(cnn4C)c3)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-[[(1-methylindazole-5-carbonyl)amino]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KWLJWUXSJZHKJO-HKBQPEDESA-N. The full InChI is InChI=1S/C35H38FN5O5/c1-18-23-9-8-12-45-30(23)26(36)15-24(18)29-25-14-22(17-37-33(42)20-10-11-27-21(13-20)16-38-41(27)7)40(6)32(25)39-19(2)28(29)31(34(43)44)46-35(3,4)5/h10-11,13-16,31H,8-9,12,17H2,1-7H3,(H,37,42)(H,43,44)/t31-/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-[[(1-methylindazole-5-carbonyl)amino]methyl]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-[[(1-methylindazole-5-carbonyl)amino]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 627.72 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[(1-methylindazole-5-carbonyl)amino]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).