2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid

C32H32FN7O3 — CID 123422687

IUPAC2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(N4CCn5c(C)nnc5C4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1CC(=O)O
InChIInChI=1S/C32H32FN7O3/c1-17-21-6-5-11-43-31(21)25(33)13-22(17)30-23(15-29(41)42)18(2)35-32-24(30)14-26(38(32)4)20-7-8-34-27(12-20)39-9-10-40-19(3)36-37-28(40)16-39/h7-8,12-14H,5-6,9-11,15-16H2,1-4H3,(H,41,42)
InChIKeyTWDZVGGNDRVWKM-UHFFFAOYSA-N
MW581.65 g/mol
LogP4.93
Rot. Bonds5

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 123422687) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
PubChem CID123422687
Molecular FormulaC32H32FN7O3
Molecular Weight581.65 g/mol
Exact Mass581.26
IUPAC Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(N4CCn5c(C)nnc5C4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1CC(=O)O
InChIInChI=1S/C32H32FN7O3/c1-17-21-6-5-11-43-31(21)25(33)13-22(17)30-23(15-29(41)42)18(2)35-32-24(30)14-26(38(32)4)20-7-8-34-27(12-20)39-9-10-40-19(3)36-37-28(40)16-39/h7-8,12-14H,5-6,9-11,15-16H2,1-4H3,(H,41,42)
InChIKeyTWDZVGGNDRVWKM-UHFFFAOYSA-N
XLogP4.93
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-pyridin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66692354
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66695835
(2s)-Tert-Butoxy[1-(3,4-Difluorobenzyl)-6-Methyl-4-(5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-1h-Pyrrolo[2,3-B]pyridin-5-Yl]acetic Acid
CID 71209363
(2S)-2-tert-butoxy-2-[5-(8-fluoro-5-methyl-chroman-6-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 118909576
US10106504, Example 53
CID 126601997
US10106504, Example 54
CID 126601991
US10106504, Example 32
CID 126602050
(2S)-2-tert-butoxy-2-[1-[(4-fluoro-2-methyl-phenyl)methyl]-6-methyl-4-(5-methylchroman-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209198
(2S)-2-tert-butoxy-2-[1-[(2-fluoro-6-methoxy-phenyl)methyl]-6-methyl-4-(5-methylchroman-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209358
(2S)-2-tert-butoxy-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-chroman-6-yl)-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71217204
(2S)-2-tert-butoxy-2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methylchroman-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71217206
2-Tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-1,6-dimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71597050

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 123422687) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(cc(-c3ccnc(N4CCn5c(C)nnc5C4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1CC(=O)O.
What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The InChIKey is TWDZVGGNDRVWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-17-21-6-5-11-43-31(21)25(33)13-22(17)30-23(15-29(41)42)18(2)35-32-24(30)14-26(38(32)4)20-7-8-34-27(12-20)39-9-10-40-19(3)36-37-28(40)16-39/h7-8,12-14H,5-6,9-11,15-16H2,1-4H3,(H,41,42).
What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 581.65 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 123422687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).