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

C40H37F3N8O2 — CID 44571816

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CC[C@@H](F)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H37F3N8O2/c1-53-34-23-29(49-20-15-28(16-21-49)50-19-14-27(41)24-50)11-12-32(34)45-40-44-17-13-33(46-40)38-36(47-35-10-2-3-18-51(35)38)25-6-4-7-26(22-25)39(52)48-37-30(42)8-5-9-31(37)43/h2-13,17-18,22-23,27-28H,14-16,19-21,24H2,1H3,(H,48,52)(H,44,45,46)/t27-/m1/s1
InChIKeyKTTFYLAOPGCPOV-HHHXNRCGSA-N
MW718.78 g/mol
LogP7.75
Rot. Bonds9

About N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 44571816) has the molecular formula C40H37F3N8O2 and a molecular weight of 718.78 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID44571816
Molecular FormulaC40H37F3N8O2
Molecular Weight718.78 g/mol
Exact Mass718.30
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CC[C@@H](F)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H37F3N8O2/c1-53-34-23-29(49-20-15-28(16-21-49)50-19-14-27(41)24-50)11-12-32(34)45-40-44-17-13-33(46-40)38-36(47-35-10-2-3-18-51(35)38)25-6-4-7-26(22-25)39(52)48-37-30(42)8-5-9-31(37)43/h2-13,17-18,22-23,27-28H,14-16,19-21,24H2,1H3,(H,48,52)(H,44,45,46)/t27-/m1/s1
InChIKeyKTTFYLAOPGCPOV-HHHXNRCGSA-N
XLogP7.75
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.78
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 44571816) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CC[C@@H](F)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-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is KTTFYLAOPGCPOV-HHHXNRCGSA-N. The full InChI is InChI=1S/C40H37F3N8O2/c1-53-34-23-29(49-20-15-28(16-21-49)50-19-14-27(41)24-50)11-12-32(34)45-40-44-17-13-33(46-40)38-36(47-35-10-2-3-18-51(35)38)25-6-4-7-26(22-25)39(52)48-37-30(42)8-5-9-31(37)43/h2-13,17-18,22-23,27-28H,14-16,19-21,24H2,1H3,(H,48,52)(H,44,45,46)/t27-/m1/s1.
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 718.78 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 44571816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).