N-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide

C35H46FN7O4 — CID 77404747

IUPACN-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-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)N3CC4CC3CN4)CC2)CC1
InChIInChI=1S/C35H46FN7O4/c1-35(2,46)24-10-12-41(13-11-24)14-15-47-31-18-30-29(20-38-31)39-34(40-32(44)23-4-3-5-25(36)16-23)43(30)27-8-6-22(7-9-27)33(45)42-21-26-17-28(42)19-37-26/h3-5,16,18,20,22,24,26-28,37,46H,6-15,17,19,21H2,1-2H3,(H,39,40,44)
InChIKeyASPJBLVHVZBXGF-UHFFFAOYSA-N
MW647.80 g/mol
LogP3.99
Rot. Bonds9

About N-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-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-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide (PubChem CID 77404747) has the molecular formula C35H46FN7O4 and a molecular weight of 647.80 g/mol. Its IUPAC name is N-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-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-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide
PubChem CID77404747
Molecular FormulaC35H46FN7O4
Molecular Weight647.80 g/mol
Exact Mass647.36
IUPAC NameN-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-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)N3CC4CC3CN4)CC2)CC1
InChIInChI=1S/C35H46FN7O4/c1-35(2,46)24-10-12-41(13-11-24)14-15-47-31-18-30-29(20-38-31)39-34(40-32(44)23-4-3-5-25(36)16-23)43(30)27-8-6-22(7-9-27)33(45)42-21-26-17-28(42)19-37-26/h3-5,16,18,20,22,24,26-28,37,46H,6-15,17,19,21H2,1-2H3,(H,39,40,44)
InChIKeyASPJBLVHVZBXGF-UHFFFAOYSA-N
XLogP3.99
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.80
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-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-(2,5-diazabicyclo[2.2.1]heptane-2-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-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide (CID 77404747) is N-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-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-(2,5-diazabicyclo[2.2.1]heptane-2-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-(2,5-diazabicyclo[2.2.1]heptane-2-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)N3CC4CC3CN4)CC2)CC1.
What is the InChIKey of N-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-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 ASPJBLVHVZBXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN7O4/c1-35(2,46)24-10-12-41(13-11-24)14-15-47-31-18-30-29(20-38-31)39-34(40-32(44)23-4-3-5-25(36)16-23)43(30)27-8-6-22(7-9-27)33(45)42-21-26-17-28(42)19-37-26/h3-5,16,18,20,22,24,26-28,37,46H,6-15,17,19,21H2,1-2H3,(H,39,40,44).
What are the key properties of N-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-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-(2,5-diazabicyclo[2.2.1]heptane-2-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 647.80 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-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 77404747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).