(3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one

C31H26F5N3O — CID 160963292

IUPAC(3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one
SMILES[H]/N=c1\ccc(F)cn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C31H26F5N3O/c1-18-11-21(6-8-27(18)33)26(20-4-5-20)15-28(40)23-13-19(16-39-17-24(32)7-9-29(39)37)12-22(14-23)25-3-2-10-38-30(25)31(34,35)36/h2-3,6-14,17,20,26,37H,4-5,15-16H2,1H3/b37-29+/t26-/m0/s1
InChIKeySXHACMGBLJFPCL-RXQZXAILSA-N
MW551.56 g/mol
LogP7.45
Rot. Bonds8

About (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one

(3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one (PubChem CID 160963292) has the molecular formula C31H26F5N3O and a molecular weight of 551.56 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one
PubChem CID160963292
Molecular FormulaC31H26F5N3O
Molecular Weight551.56 g/mol
Exact Mass551.20
IUPAC Name(3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one
SMILES[H]/N=c1\ccc(F)cn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C31H26F5N3O/c1-18-11-21(6-8-27(18)33)26(20-4-5-20)15-28(40)23-13-19(16-39-17-24(32)7-9-29(39)37)12-22(14-23)25-3-2-10-38-30(25)31(34,35)36/h2-3,6-14,17,20,26,37H,4-5,15-16H2,1H3/b37-29+/t26-/m0/s1
InChIKeySXHACMGBLJFPCL-RXQZXAILSA-N
XLogP7.45
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one 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 (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one?
The IUPAC name of (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one (CID 160963292) is (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one.
What is the SMILES notation for (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one?
The canonical SMILES for (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one is [H]/N=c1\ccc(F)cn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1.
What is the InChIKey of (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one?
The InChIKey is SXHACMGBLJFPCL-RXQZXAILSA-N. The full InChI is InChI=1S/C31H26F5N3O/c1-18-11-21(6-8-27(18)33)26(20-4-5-20)15-28(40)23-13-19(16-39-17-24(32)7-9-29(39)37)12-22(14-23)25-3-2-10-38-30(25)31(34,35)36/h2-3,6-14,17,20,26,37H,4-5,15-16H2,1H3/b37-29+/t26-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one?
(3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one has a molecular weight of 551.56 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-1-[3-[(5-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]-3-(4-fluoro-3-methylphenyl)propan-1-one is sourced from PubChem (CID 160963292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).