(2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide

C20H26F2N4O2 — CID 99820945

IUPAC(2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)NCc1cccc(OC(F)F)c1
InChIInChI=1S/C20H26F2N4O2/c1-13-18(14(2)25-24-13)17-9-4-3-5-10-26(17)20(27)23-12-15-7-6-8-16(11-15)28-19(21)22/h6-8,11,17,19H,3-5,9-10,12H2,1-2H3,(H,23,27)(H,24,25)/t17-/m1/s1
InChIKeyFTHIHMRLCMVXHT-QGZVFWFLSA-N
MW392.45 g/mol
LogP4.45
Rot. Bonds5

About (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide

(2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide (PubChem CID 99820945) has the molecular formula C20H26F2N4O2 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
PubChem CID99820945
Molecular FormulaC20H26F2N4O2
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Name(2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)NCc1cccc(OC(F)F)c1
InChIInChI=1S/C20H26F2N4O2/c1-13-18(14(2)25-24-13)17-9-4-3-5-10-26(17)20(27)23-12-15-7-6-8-16(11-15)28-19(21)22/h6-8,11,17,19H,3-5,9-10,12H2,1-2H3,(H,23,27)(H,24,25)/t17-/m1/s1
InChIKeyFTHIHMRLCMVXHT-QGZVFWFLSA-N
XLogP4.45
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide (CID 99820945) is (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide is Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)NCc1cccc(OC(F)F)c1.
What is the InChIKey of (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide?
The InChIKey is FTHIHMRLCMVXHT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26F2N4O2/c1-13-18(14(2)25-24-13)17-9-4-3-5-10-26(17)20(27)23-12-15-7-6-8-16(11-15)28-19(21)22/h6-8,11,17,19H,3-5,9-10,12H2,1-2H3,(H,23,27)(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide?
(2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide has a molecular weight of 392.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide is sourced from PubChem (CID 99820945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).