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

C21H20ClF3N4O2 — CID 163860630

IUPAC[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc2c(cn1)c(Cc1ccccc1Cl)nn2CC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C21H20ClF3N4O2/c22-16-5-2-1-4-14(16)10-17-15-12-26-18(20(30)28-6-3-8-31-9-7-28)11-19(15)29(27-17)13-21(23,24)25/h1-2,4-5,11-12H,3,6-10,13H2
InChIKeyPCEYINDZFBFRGJ-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.10
Rot. Bonds4

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

[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 163860630) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is [3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
PubChem CID163860630
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc2c(cn1)c(Cc1ccccc1Cl)nn2CC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C21H20ClF3N4O2/c22-16-5-2-1-4-14(16)10-17-15-12-26-18(20(30)28-6-3-8-31-9-7-28)11-19(15)29(27-17)13-21(23,24)25/h1-2,4-5,11-12H,3,6-10,13H2
InChIKeyPCEYINDZFBFRGJ-UHFFFAOYSA-N
XLogP4.10
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone (CID 163860630) is [3-[(2-chlorophenyl)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-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-[(2-chlorophenyl)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(Cc1ccccc1Cl)nn2CC(F)(F)F)N1CCCOCC1.
What is the InChIKey of [3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is PCEYINDZFBFRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c22-16-5-2-1-4-14(16)10-17-15-12-26-18(20(30)28-6-3-8-31-9-7-28)11-19(15)29(27-17)13-21(23,24)25/h1-2,4-5,11-12H,3,6-10,13H2.
What are the key properties of [3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?
[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 452.86 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 163860630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).