4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid

C24H22F2N4O3 — CID 175510931

IUPAC4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid
SMILESN#Cc1ccc(-n2c(CCCC(=O)O)cc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cc1
InChIInChI=1S/C24H22F2N4O3/c25-24(26)8-10-29(11-9-24)23(33)18-12-17-13-20(2-1-3-21(31)32)30(22(17)28-15-18)19-6-4-16(14-27)5-7-19/h4-7,12-13,15H,1-3,8-11H2,(H,31,32)
InChIKeyMTYVWURCVNXXOM-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.18
Rot. Bonds6

About 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid

4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid (PubChem CID 175510931) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid
PubChem CID175510931
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid
SMILESN#Cc1ccc(-n2c(CCCC(=O)O)cc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cc1
InChIInChI=1S/C24H22F2N4O3/c25-24(26)8-10-29(11-9-24)23(33)18-12-17-13-20(2-1-3-21(31)32)30(22(17)28-15-18)19-6-4-16(14-27)5-7-19/h4-7,12-13,15H,1-3,8-11H2,(H,31,32)
InChIKeyMTYVWURCVNXXOM-UHFFFAOYSA-N
XLogP4.18
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[(cyclopropylcarbonyl)ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-aceticacid
CID 71222485
2-[1-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225631
2-[1-[2-[[Cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225716
2-[1-[2-[[(2-Cyclopropylacetyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225735
2-[1-[2-[[[2-(Dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225753
2-[1-[2-[[Ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225801
2-[1-[2-[[Acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71226066
2-[1-[2-[[Ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71482787
5-Fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46233063
4-[2-(3,4-Difluorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 117858677
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide
CID 118206154
4-(4-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 118206234

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid?
The IUPAC name of 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid (CID 175510931) is 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid?
The canonical SMILES for 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid is N#Cc1ccc(-n2c(CCCC(=O)O)cc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cc1.
What is the InChIKey of 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid?
The InChIKey is MTYVWURCVNXXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c25-24(26)8-10-29(11-9-24)23(33)18-12-17-13-20(2-1-3-21(31)32)30(22(17)28-15-18)19-6-4-16(14-27)5-7-19/h4-7,12-13,15H,1-3,8-11H2,(H,31,32).
What are the key properties of 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid?
4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid has a molecular weight of 452.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid is sourced from PubChem (CID 175510931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).