[3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone

C21H18F4N6O2 — CID 151596194

IUPAC[3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc2c(cn1)c(-n1cnc3ccc(F)cc31)nn2CC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C21H18F4N6O2/c22-13-2-3-15-18(8-13)30(12-27-15)19-14-10-26-16(20(32)29-4-1-6-33-7-5-29)9-17(14)31(28-19)11-21(23,24)25/h2-3,8-10,12H,1,4-7,11H2
InChIKeyQJMZFTFSKYLVSY-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.33
Rot. Bonds3

About [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone

[3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 151596194) has the molecular formula C21H18F4N6O2 and a molecular weight of 462.41 g/mol. Its IUPAC name is [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
PubChem CID151596194
Molecular FormulaC21H18F4N6O2
Molecular Weight462.41 g/mol
Exact Mass462.14
IUPAC Name[3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc2c(cn1)c(-n1cnc3ccc(F)cc31)nn2CC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C21H18F4N6O2/c22-13-2-3-15-18(8-13)30(12-27-15)19-14-10-26-16(20(32)29-4-1-6-33-7-5-29)9-17(14)31(28-19)11-21(23,24)25/h2-3,8-10,12H,1,4-7,11H2
InChIKeyQJMZFTFSKYLVSY-UHFFFAOYSA-N
XLogP3.33
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone with MolForge

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Related Compounds

[3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163529953
[3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163921764
1,4-oxazepan-4-yl-[1-(2,2,2-trifluoroethyl)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 166880575
[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163860630
1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 151006578
[3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone
CID 151732009
[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 170083041
[3-[(5-fluoro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 151452156
[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-(1,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 175538975
[3-(6,8-difluoroimidazo[1,2-a]pyridin-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(4-hydroxyazepan-1-yl)methanone
CID 151059996
[3-(3a,7a-dihydro-1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(4-fluoropiperidin-1-yl)methanone
CID 162493723
[3-[(5-fluoro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 162486795

Frequently Asked Questions

What is the IUPAC name of [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone (CID 151596194) is [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone is O=C(c1cc2c(cn1)c(-n1cnc3ccc(F)cc31)nn2CC(F)(F)F)N1CCCOCC1.
What is the InChIKey of [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is QJMZFTFSKYLVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2/c22-13-2-3-15-18(8-13)30(12-27-15)19-14-10-26-16(20(32)29-4-1-6-33-7-5-29)9-17(14)31(28-19)11-21(23,24)25/h2-3,8-10,12H,1,4-7,11H2.
What are the key properties of [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
[3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 462.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 151596194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).