6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one

C29H28FN9O2 — CID 177184480

IUPAC6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5C[C@@H]6C[C@H]5CO6)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C29H28FN9O2/c1-34-15-31-11-26(34)28-33-22-8-20(16-10-32-35(2)12-16)21(30)9-23(22)39(28)17-6-24-27(37(4)29(40)36(24)3)25(7-17)38-13-19-5-18(38)14-41-19/h6-12,15,18-19H,5,13-14H2,1-4H3/t18-,19-/m0/s1
InChIKeyCBLPUKUONZSQNW-OALUTQOASA-N
MW553.60 g/mol
LogP3.13
Rot. Bonds4

About 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one (PubChem CID 177184480) has the molecular formula C29H28FN9O2 and a molecular weight of 553.60 g/mol. Its IUPAC name is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one.

Molecular Properties

Compound Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one
PubChem CID177184480
Molecular FormulaC29H28FN9O2
Molecular Weight553.60 g/mol
Exact Mass553.23
IUPAC Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5C[C@@H]6C[C@H]5CO6)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C29H28FN9O2/c1-34-15-31-11-26(34)28-33-22-8-20(16-10-32-35(2)12-16)21(30)9-23(22)39(28)17-6-24-27(37(4)29(40)36(24)3)25(7-17)38-13-19-5-18(38)14-41-19/h6-12,15,18-19H,5,13-14H2,1-4H3/t18-,19-/m0/s1
InChIKeyCBLPUKUONZSQNW-OALUTQOASA-N
XLogP3.13
TPSA92.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one with MolForge

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Related Compounds

N-[3-(5-{1-[1-(Tetrahydrofuran-2-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-4-yl}-1H-benzimidazol-1-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57387427
US10023576, Example 49
CID 136215384
US11292791, Example 302
CID 138479681
1-[3-[5-[1-[1-(Oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea
CID 67985882
[1-[7-Fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone
CID 137490316
[1-[4-Fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone
CID 137490452
4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide
CID 147500116
N-[3-(2,4-difluorophenyl)-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide
CID 154972812
tert-butyl (2R,4S)-4-[4-amino-3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162382494
5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(oxolan-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 168219042
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide
CID 168837902
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide
CID 168837903

Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one?
The IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one (CID 177184480) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one.
What is the SMILES notation for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one?
The canonical SMILES for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5C[C@@H]6C[C@H]5CO6)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1.
What is the InChIKey of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one?
The InChIKey is CBLPUKUONZSQNW-OALUTQOASA-N. The full InChI is InChI=1S/C29H28FN9O2/c1-34-15-31-11-26(34)28-33-22-8-20(16-10-32-35(2)12-16)21(30)9-23(22)39(28)17-6-24-27(37(4)29(40)36(24)3)25(7-17)38-13-19-5-18(38)14-41-19/h6-12,15,18-19H,5,13-14H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one?
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one has a molecular weight of 553.60 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzimidazol-2-one is sourced from PubChem (CID 177184480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).