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

C21H20F4N4O2 — CID 163529953

IUPAC[3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc2c(cn1)c(Cc1cccc(F)c1)nn2CC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C21H20F4N4O2/c22-15-4-1-3-14(9-15)10-17-16-12-26-18(20(30)28-5-2-7-31-8-6-28)11-19(16)29(27-17)13-21(23,24)25/h1,3-4,9,11-12H,2,5-8,10,13H2
InChIKeyDSBZYNWCZUZUPG-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.59
Rot. Bonds4

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

[3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 163529953) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is [3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
PubChem CID163529953
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name[3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc2c(cn1)c(Cc1cccc(F)c1)nn2CC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C21H20F4N4O2/c22-15-4-1-3-14(9-15)10-17-16-12-26-18(20(30)28-5-2-7-31-8-6-28)11-19(16)29(27-17)13-21(23,24)25/h1,3-4,9,11-12H,2,5-8,10,13H2
InChIKeyDSBZYNWCZUZUPG-UHFFFAOYSA-N
XLogP3.59
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163921764
[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163860630
[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
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
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-(3-fluoroanilino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184706
[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 170083041
(4-hydroxypiperidin-1-yl)-[3-pyrazolo[1,5-a]pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 151823894
[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
[4-[benzyl(ethyl)amino]-2-pyridinyl]-morpholin-4-ylmethanone
CID 109206409

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone (CID 163529953) is [3-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone is O=C(c1cc2c(cn1)c(Cc1cccc(F)c1)nn2CC(F)(F)F)N1CCCOCC1.
What is the InChIKey of [3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is DSBZYNWCZUZUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c22-15-4-1-3-14(9-15)10-17-16-12-26-18(20(30)28-5-2-7-31-8-6-28)11-19(16)29(27-17)13-21(23,24)25/h1,3-4,9,11-12H,2,5-8,10,13H2.
What are the key properties of [3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
[3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 436.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 163529953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).