N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C41H40F2N8O3 — CID 59452677

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCC[C@H](O)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H40F2N8O3/c1-54-35-24-29(49-21-16-28(17-22-49)50-19-6-9-30(52)25-50)13-14-33(35)45-41-44-18-15-34(46-41)39-37(47-36-12-2-3-20-51(36)39)26-7-4-8-27(23-26)40(53)48-38-31(42)10-5-11-32(38)43/h2-5,7-8,10-15,18,20,23-24,28,30,52H,6,9,16-17,19,21-22,25H2,1H3,(H,48,53)(H,44,45,46)/t30-/m0/s1
InChIKeyJPRKDTOUWLIIBS-PMERELPUSA-N
MW730.82 g/mol
LogP7.17
Rot. Bonds9

About N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452677) has the molecular formula C41H40F2N8O3 and a molecular weight of 730.82 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452677
Molecular FormulaC41H40F2N8O3
Molecular Weight730.82 g/mol
Exact Mass730.32
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCC[C@H](O)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H40F2N8O3/c1-54-35-24-29(49-21-16-28(17-22-49)50-19-6-9-30(52)25-50)13-14-33(35)45-41-44-18-15-34(46-41)39-37(47-36-12-2-3-20-51(36)39)26-7-4-8-27(23-26)40(53)48-38-31(42)10-5-11-32(38)43/h2-5,7-8,10-15,18,20,23-24,28,30,52H,6,9,16-17,19,21-22,25H2,1H3,(H,48,53)(H,44,45,46)/t30-/m0/s1
InChIKeyJPRKDTOUWLIIBS-PMERELPUSA-N
XLogP7.17
TPSA120.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide 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 N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452677) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCC[C@H](O)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is JPRKDTOUWLIIBS-PMERELPUSA-N. The full InChI is InChI=1S/C41H40F2N8O3/c1-54-35-24-29(49-21-16-28(17-22-49)50-19-6-9-30(52)25-50)13-14-33(35)45-41-44-18-15-34(46-41)39-37(47-36-12-2-3-20-51(36)39)26-7-4-8-27(23-26)40(53)48-38-31(42)10-5-11-32(38)43/h2-5,7-8,10-15,18,20,23-24,28,30,52H,6,9,16-17,19,21-22,25H2,1H3,(H,48,53)(H,44,45,46)/t30-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 730.82 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).