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

C36H41FN4O4 — CID 72950495

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(C4=CCN(C)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H41FN4O4/c1-20-24-9-8-16-44-32(24)27(37)18-25(20)31-26-19-29(23-10-13-38-28(17-23)22-11-14-40(6)15-12-22)41(7)34(26)39-21(2)30(31)33(35(42)43)45-36(3,4)5/h10-11,13,17-19,33H,8-9,12,14-16H2,1-7H3,(H,42,43)/t33-/m0/s1
InChIKeyWEIGPJATZAWODS-XIFFEERXSA-N
MW612.75 g/mol
LogP7.04
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 72950495) has the molecular formula C36H41FN4O4 and a molecular weight of 612.75 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID72950495
Molecular FormulaC36H41FN4O4
Molecular Weight612.75 g/mol
Exact Mass612.31
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(C4=CCN(C)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H41FN4O4/c1-20-24-9-8-16-44-32(24)27(37)18-25(20)31-26-19-29(23-10-13-38-28(17-23)22-11-14-40(6)15-12-22)41(7)34(26)39-21(2)30(31)33(35(42)43)45-36(3,4)5/h10-11,13,17-19,33H,8-9,12,14-16H2,1-7H3,(H,42,43)/t33-/m0/s1
InChIKeyWEIGPJATZAWODS-XIFFEERXSA-N
XLogP7.04
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 57.04
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-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]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-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 72950495) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(C4=CCN(C)CC4)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-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WEIGPJATZAWODS-XIFFEERXSA-N. The full InChI is InChI=1S/C36H41FN4O4/c1-20-24-9-8-16-44-32(24)27(37)18-25(20)31-26-19-29(23-10-13-38-28(17-23)22-11-14-40(6)15-12-22)41(7)34(26)39-21(2)30(31)33(35(42)43)45-36(3,4)5/h10-11,13,17-19,33H,8-9,12,14-16H2,1-7H3,(H,42,43)/t33-/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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 612.75 g/mol, XLogP of 7.04, 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-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 72950495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).