1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine

C22H21F3N4O — CID 138567296

IUPAC1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine
SMILESC=C1C(Nc2cc(F)cc(OC)c2)CCN1c1ccc(-c2cn[nH]c2)c(C(F)F)c1
InChIInChI=1S/C22H21F3N4O/c1-13-21(28-16-7-15(23)8-18(9-16)30-2)5-6-29(13)17-3-4-19(14-11-26-27-12-14)20(10-17)22(24)25/h3-4,7-12,21-22,28H,1,5-6H2,2H3,(H,26,27)
InChIKeyPPIHLSAUYLZQJD-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.37
Rot. Bonds6

About 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine

1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine (PubChem CID 138567296) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine
PubChem CID138567296
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine
SMILESC=C1C(Nc2cc(F)cc(OC)c2)CCN1c1ccc(-c2cn[nH]c2)c(C(F)F)c1
InChIInChI=1S/C22H21F3N4O/c1-13-21(28-16-7-15(23)8-18(9-16)30-2)5-6-29(13)17-3-4-19(14-11-26-27-12-14)20(10-17)22(24)25/h3-4,7-12,21-22,28H,1,5-6H2,2H3,(H,26,27)
InChIKeyPPIHLSAUYLZQJD-UHFFFAOYSA-N
XLogP5.37
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine 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 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine?
The IUPAC name of 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine (CID 138567296) is 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine?
The canonical SMILES for 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine is C=C1C(Nc2cc(F)cc(OC)c2)CCN1c1ccc(-c2cn[nH]c2)c(C(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine?
The InChIKey is PPIHLSAUYLZQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-13-21(28-16-7-15(23)8-18(9-16)30-2)5-6-29(13)17-3-4-19(14-11-26-27-12-14)20(10-17)22(24)25/h3-4,7-12,21-22,28H,1,5-6H2,2H3,(H,26,27).
What are the key properties of 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine?
1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine has a molecular weight of 414.43 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-5-methoxyphenyl)-2-methylidenepyrrolidin-3-amine is sourced from PubChem (CID 138567296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).