(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide

C19H18F6N4OS — CID 155024444

IUPAC(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cnn(C)c2C(F)(F)F)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=S
InChIInChI=1S/C19H18F6N4OS/c1-18(21,22)14-11(20)5-4-6-12(14)27-16(30)13-10(8-28(2)17(13)31)9-7-26-29(3)15(9)19(23,24)25/h4-7,10,13H,8H2,1-3H3,(H,27,30)/t10-,13+/m1/s1
InChIKeyTVVLKFFYWUBYPS-MFKMUULPSA-N
MW464.44 g/mol
LogP4.30
Rot. Bonds4

About (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide

(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024444) has the molecular formula C19H18F6N4OS and a molecular weight of 464.44 g/mol. Its IUPAC name is (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
PubChem CID155024444
Molecular FormulaC19H18F6N4OS
Molecular Weight464.44 g/mol
Exact Mass464.11
IUPAC Name(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cnn(C)c2C(F)(F)F)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=S
InChIInChI=1S/C19H18F6N4OS/c1-18(21,22)14-11(20)5-4-6-12(14)27-16(30)13-10(8-28(2)17(13)31)9-7-26-29(3)15(9)19(23,24)25/h4-7,10,13H,8H2,1-3H3,(H,27,30)/t10-,13+/m1/s1
InChIKeyTVVLKFFYWUBYPS-MFKMUULPSA-N
XLogP4.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 155538253
4-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone
CID 45223645
(3R,5S)-N-(3-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134805391
(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134805720
(3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134806054
(3R,5S)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134806741
(3R,5R)-N-(3-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134808465
(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134808796
1'-[(2-Methylpyrazol-3-yl)methyl]spiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-2-one
CID 134795744
N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide
CID 45174638
N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-(5-methyl-1H-pyrazol-1-yl)propanamide
CID 45209519
3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide
CID 45223034

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024444) is (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is CN1C[C@H](c2cnn(C)c2C(F)(F)F)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=S.
What is the InChIKey of (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The InChIKey is TVVLKFFYWUBYPS-MFKMUULPSA-N. The full InChI is InChI=1S/C19H18F6N4OS/c1-18(21,22)14-11(20)5-4-6-12(14)27-16(30)13-10(8-28(2)17(13)31)9-7-26-29(3)15(9)19(23,24)25/h4-7,10,13H,8H2,1-3H3,(H,27,30)/t10-,13+/m1/s1.
What are the key properties of (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 464.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).