(3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide

C43H46F2N8O2 — CID 71165194

IUPAC(3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOc1cc(N2CCC(N3CCC(C)CC3)CC2)ccc1Nc1nccc(-c2c(C3=CC(C(=O)Nc4c(F)cccc4F)=C[C@H](C)C3)nc3ccccn23)n1
InChIInChI=1S/C43H46F2N8O2/c1-27-13-19-51(20-14-27)31-15-21-52(22-16-31)32-10-11-35(37(26-32)55-3)47-43-46-17-12-36(48-43)41-39(49-38-9-4-5-18-53(38)41)29-23-28(2)24-30(25-29)42(54)50-40-33(44)7-6-8-34(40)45/h4-12,17-18,24-28,31H,13-16,19-23H2,1-3H3,(H,50,54)(H,46,47,48)/t28-/m1/s1
InChIKeyNKXUUVFRIWMGEA-MUUNZHRXSA-N
MW744.89 g/mol
LogP8.51
Rot. Bonds9

About (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide

(3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 71165194) has the molecular formula C43H46F2N8O2 and a molecular weight of 744.89 g/mol. Its IUPAC name is (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID71165194
Molecular FormulaC43H46F2N8O2
Molecular Weight744.89 g/mol
Exact Mass744.37
IUPAC Name(3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOc1cc(N2CCC(N3CCC(C)CC3)CC2)ccc1Nc1nccc(-c2c(C3=CC(C(=O)Nc4c(F)cccc4F)=C[C@H](C)C3)nc3ccccn23)n1
InChIInChI=1S/C43H46F2N8O2/c1-27-13-19-51(20-14-27)31-15-21-52(22-16-31)32-10-11-35(37(26-32)55-3)47-43-46-17-12-36(48-43)41-39(49-38-9-4-5-18-53(38)41)29-23-28(2)24-30(25-29)42(54)50-40-33(44)7-6-8-34(40)45/h4-12,17-18,24-28,31H,13-16,19-23H2,1-3H3,(H,50,54)(H,46,47,48)/t28-/m1/s1
InChIKeyNKXUUVFRIWMGEA-MUUNZHRXSA-N
XLogP8.51
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide (CID 71165194) is (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide is COc1cc(N2CCC(N3CCC(C)CC3)CC2)ccc1Nc1nccc(-c2c(C3=CC(C(=O)Nc4c(F)cccc4F)=C[C@H](C)C3)nc3ccccn23)n1.
What is the InChIKey of (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is NKXUUVFRIWMGEA-MUUNZHRXSA-N. The full InChI is InChI=1S/C43H46F2N8O2/c1-27-13-19-51(20-14-27)31-15-21-52(22-16-31)32-10-11-35(37(26-32)55-3)47-43-46-17-12-36(48-43)41-39(49-38-9-4-5-18-53(38)41)29-23-28(2)24-30(25-29)42(54)50-40-33(44)7-6-8-34(40)45/h4-12,17-18,24-28,31H,13-16,19-23H2,1-3H3,(H,50,54)(H,46,47,48)/t28-/m1/s1.
What are the key properties of (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide?
(3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 744.89 g/mol, XLogP of 8.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,6-difluorophenyl)-5-[3-[2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 71165194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).