4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid

C24H26F2N6O3 — CID 162747627

IUPAC4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESN#Cc1ccnc(Nc2cc(C3CCN(C(=O)CCC(=O)O)CC3)cc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C24H26F2N6O3/c25-24(26)6-10-32(15-24)21-13-18(12-20(30-21)29-19-11-16(14-27)3-7-28-19)17-4-8-31(9-5-17)22(33)1-2-23(34)35/h3,7,11-13,17H,1-2,4-6,8-10,15H2,(H,34,35)(H,28,29,30)
InChIKeyPIOKQRGPEWLFKJ-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.51
Rot. Bonds7

About 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid

4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 162747627) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID162747627
Molecular FormulaC24H26F2N6O3
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESN#Cc1ccnc(Nc2cc(C3CCN(C(=O)CCC(=O)O)CC3)cc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C24H26F2N6O3/c25-24(26)6-10-32(15-24)21-13-18(12-20(30-21)29-19-11-16(14-27)3-7-28-19)17-4-8-31(9-5-17)22(33)1-2-23(34)35/h3,7,11-13,17H,1-2,4-6,8-10,15H2,(H,34,35)(H,28,29,30)
InChIKeyPIOKQRGPEWLFKJ-UHFFFAOYSA-N
XLogP3.51
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid (CID 162747627) is 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid is N#Cc1ccnc(Nc2cc(C3CCN(C(=O)CCC(=O)O)CC3)cc(N3CCC(F)(F)C3)n2)c1.
What is the InChIKey of 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is PIOKQRGPEWLFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3/c25-24(26)6-10-32(15-24)21-13-18(12-20(30-21)29-19-11-16(14-27)3-7-28-19)17-4-8-31(9-5-17)22(33)1-2-23(34)35/h3,7,11-13,17H,1-2,4-6,8-10,15H2,(H,34,35)(H,28,29,30).
What are the key properties of 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid?
4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 484.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 162747627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).