N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C41H40ClFN8O2 — CID 59860265

IUPACN-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4ccc(Cl)cc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H40ClFN8O2/c1-53-36-26-31(50-22-16-30(17-23-50)49-19-4-2-5-20-49)12-14-34(36)46-41-44-18-15-35(47-41)39-38(48-37-10-3-6-21-51(37)39)27-8-7-9-28(24-27)40(52)45-33-13-11-29(42)25-32(33)43/h3,6-15,18,21,24-26,30H,2,4-5,16-17,19-20,22-23H2,1H3,(H,45,52)(H,44,46,47)
InChIKeyGCACQFKGBBFZLV-UHFFFAOYSA-N
MW731.28 g/mol
LogP8.71
Rot. Bonds9

About N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59860265) has the molecular formula C41H40ClFN8O2 and a molecular weight of 731.28 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59860265
Molecular FormulaC41H40ClFN8O2
Molecular Weight731.28 g/mol
Exact Mass730.29
IUPAC NameN-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4ccc(Cl)cc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H40ClFN8O2/c1-53-36-26-31(50-22-16-30(17-23-50)49-19-4-2-5-20-49)12-14-34(36)46-41-44-18-15-35(47-41)39-38(48-37-10-3-6-21-51(37)39)27-8-7-9-28(24-27)40(52)45-33-13-11-29(42)25-32(33)43/h3,6-15,18,21,24-26,30H,2,4-5,16-17,19-20,22-23H2,1H3,(H,45,52)(H,44,46,47)
InChIKeyGCACQFKGBBFZLV-UHFFFAOYSA-N
XLogP8.71
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.28
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59860265) is N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4ccc(Cl)cc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is GCACQFKGBBFZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClFN8O2/c1-53-36-26-31(50-22-16-30(17-23-50)49-19-4-2-5-20-49)12-14-34(36)46-41-44-18-15-35(47-41)39-38(48-37-10-3-6-21-51(37)39)27-8-7-9-28(24-27)40(52)45-33-13-11-29(42)25-32(33)43/h3,6-15,18,21,24-26,30H,2,4-5,16-17,19-20,22-23H2,1H3,(H,45,52)(H,44,46,47).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 731.28 g/mol, XLogP of 8.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59860265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).