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

C32H35FN2O4 — CID 71209198

IUPAC(2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(F)ccc1Cn1ccc2c(-c3ccc4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21
InChIInChI=1S/C32H35FN2O4/c1-18-16-22(33)10-9-21(18)17-35-14-13-25-28(24-11-12-26-23(19(24)2)8-7-15-38-26)27(20(3)34-30(25)35)29(31(36)37)39-32(4,5)6/h9-14,16,29H,7-8,15,17H2,1-6H3,(H,36,37)/t29-/m0/s1
InChIKeyAWZSYAKDELLZLB-LJAQVGFWSA-N
MW530.64 g/mol
LogP7.08
Rot. Bonds6

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

(2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209198) has the molecular formula C32H35FN2O4 and a molecular weight of 530.64 g/mol. Its IUPAC name is (2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209198
Molecular FormulaC32H35FN2O4
Molecular Weight530.64 g/mol
Exact Mass530.26
IUPAC Name(2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(F)ccc1Cn1ccc2c(-c3ccc4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21
InChIInChI=1S/C32H35FN2O4/c1-18-16-22(33)10-9-21(18)17-35-14-13-25-28(24-11-12-26-23(19(24)2)8-7-15-38-26)27(20(3)34-30(25)35)29(31(36)37)39-32(4,5)6/h9-14,16,29H,7-8,15,17H2,1-6H3,(H,36,37)/t29-/m0/s1
InChIKeyAWZSYAKDELLZLB-LJAQVGFWSA-N
XLogP7.08
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 163359806
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56929814
alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid
CID 192626
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-m-tolyl-acetic acid
CID 18950608
(S)-2-(4-fluoro-3-((6-methoxy-3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25164959
(S)-2-(2-fluoro-5-((6-methoxy-3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25164960
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-(3-phenoxy-phenyl)-acetic acid
CID 44348153
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-2-ethyl-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168296343
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-p-tolyl-acetic acid
CID 18950592
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-o-tolyl-acetic acid
CID 18950598
(S)-2-(3-((3-(4-methoxybenzoyl)-2,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25165560
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56932377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209198) is (2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(F)ccc1Cn1ccc2c(-c3ccc4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21.
What is the InChIKey of (2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is AWZSYAKDELLZLB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35FN2O4/c1-18-16-22(33)10-9-21(18)17-35-14-13-25-28(24-11-12-26-23(19(24)2)8-7-15-38-26)27(20(3)34-30(25)35)29(31(36)37)39-32(4,5)6/h9-14,16,29H,7-8,15,17H2,1-6H3,(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 530.64 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).