1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid

C25H20F2N2O3 — CID 123582275

IUPAC1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2)CCCO3)c1C(=O)O
InChIInChI=1S/C25H20F2N2O3/c1-14-22(25(30)31)23(17-5-7-21-16(12-17)3-2-10-32-21)18-8-9-29(24(18)28-14)13-15-4-6-19(26)20(27)11-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,30,31)
InChIKeyMVZGUPIJGZOLNS-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.36
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid

1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 123582275) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID123582275
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2)CCCO3)c1C(=O)O
InChIInChI=1S/C25H20F2N2O3/c1-14-22(25(30)31)23(17-5-7-21-16(12-17)3-2-10-32-21)18-8-9-29(24(18)28-14)13-15-4-6-19(26)20(27)11-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,30,31)
InChIKeyMVZGUPIJGZOLNS-UHFFFAOYSA-N
XLogP5.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

CID 139035060
CID 139035060
Propan-2-yl 4-[3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzoate
CID 134179845
(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
2-[1-[(4-Methoxyphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11709353
4-[2-[3-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 44528326
US9796708, Example 1353
CID 90413177
US9796708, Example 1329
CID 90419627
6-[2-[[5-Methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 121269556
(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
(S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25058068
(S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25211572

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 123582275) is 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2)CCCO3)c1C(=O)O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is MVZGUPIJGZOLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-14-22(25(30)31)23(17-5-7-21-16(12-17)3-2-10-32-21)18-8-9-29(24(18)28-14)13-15-4-6-19(26)20(27)11-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,30,31).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 123582275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).