N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide

C33H41F3N6O4 — CID 56652062

IUPACN-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide
SMILESCC(C)(O)C1CCN(CCOc2cc3c(cn2)nc(NC(=O)c2cccc(F)c2)n3C2CCC(C(=O)N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C33H41F3N6O4/c1-32(2,45)23-10-12-40(13-11-23)14-15-46-28-17-27-26(18-37-28)38-31(39-29(43)22-4-3-5-24(34)16-22)42(27)25-8-6-21(7-9-25)30(44)41-19-33(35,36)20-41/h3-5,16-18,21,23,25,45H,6-15,19-20H2,1-2H3,(H,38,39,43)
InChIKeySSOAFECFVVRKTJ-UHFFFAOYSA-N
MW642.72 g/mol
LogP4.89
Rot. Bonds9

About N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide

N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide (PubChem CID 56652062) has the molecular formula C33H41F3N6O4 and a molecular weight of 642.72 g/mol. Its IUPAC name is N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide
PubChem CID56652062
Molecular FormulaC33H41F3N6O4
Molecular Weight642.72 g/mol
Exact Mass642.31
IUPAC NameN-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide
SMILESCC(C)(O)C1CCN(CCOc2cc3c(cn2)nc(NC(=O)c2cccc(F)c2)n3C2CCC(C(=O)N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C33H41F3N6O4/c1-32(2,45)23-10-12-40(13-11-23)14-15-46-28-17-27-26(18-37-28)38-31(39-29(43)22-4-3-5-24(34)16-22)42(27)25-8-6-21(7-9-25)30(44)41-19-33(35,36)20-41/h3-5,16-18,21,23,25,45H,6-15,19-20H2,1-2H3,(H,38,39,43)
InChIKeySSOAFECFVVRKTJ-UHFFFAOYSA-N
XLogP4.89
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.72
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide (CID 56652062) is N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide is CC(C)(O)C1CCN(CCOc2cc3c(cn2)nc(NC(=O)c2cccc(F)c2)n3C2CCC(C(=O)N3CC(F)(F)C3)CC2)CC1.
What is the InChIKey of N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide?
The InChIKey is SSOAFECFVVRKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O4/c1-32(2,45)23-10-12-40(13-11-23)14-15-46-28-17-27-26(18-37-28)38-31(39-29(43)22-4-3-5-24(34)16-22)42(27)25-8-6-21(7-9-25)30(44)41-19-33(35,36)20-41/h3-5,16-18,21,23,25,45H,6-15,19-20H2,1-2H3,(H,38,39,43).
What are the key properties of N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide?
N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide has a molecular weight of 642.72 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 56652062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).