N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide

C21H20F2N4O2 — CID 153288837

IUPACN-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NCC2[C@H]3CC(n4cnc5cc(F)c(F)cc54)C[C@@H]23)cn1
InChIInChI=1S/C21H20F2N4O2/c1-29-20-3-2-11(8-24-20)21(28)25-9-15-13-4-12(5-14(13)15)27-10-26-18-6-16(22)17(23)7-19(18)27/h2-3,6-8,10,12-15H,4-5,9H2,1H3,(H,25,28)/t12?,13-,14+,15?
InChIKeyMNIRCQPNNFKBFY-HFDVOGEKSA-N
MW398.41 g/mol
LogP3.35
Rot. Bonds5

About N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide

N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide (PubChem CID 153288837) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide
PubChem CID153288837
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NCC2[C@H]3CC(n4cnc5cc(F)c(F)cc54)C[C@@H]23)cn1
InChIInChI=1S/C21H20F2N4O2/c1-29-20-3-2-11(8-24-20)21(28)25-9-15-13-4-12(5-14(13)15)27-10-26-18-6-16(22)17(23)7-19(18)27/h2-3,6-8,10,12-15H,4-5,9H2,1H3,(H,25,28)/t12?,13-,14+,15?
InChIKeyMNIRCQPNNFKBFY-HFDVOGEKSA-N
XLogP3.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide?
The IUPAC name of N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide (CID 153288837) is N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide is COc1ccc(C(=O)NCC2[C@H]3CC(n4cnc5cc(F)c(F)cc54)C[C@@H]23)cn1.
What is the InChIKey of N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide?
The InChIKey is MNIRCQPNNFKBFY-HFDVOGEKSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-29-20-3-2-11(8-24-20)21(28)25-9-15-13-4-12(5-14(13)15)27-10-26-18-6-16(22)17(23)7-19(18)27/h2-3,6-8,10,12-15H,4-5,9H2,1H3,(H,25,28)/t12?,13-,14+,15?.
What are the key properties of N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide?
N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 153288837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).