N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C21H20ClF3N4OS — CID 90230270

IUPACN-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESCn1nccc1C1=C(Cl)C=C(C(=O)N[C@H](CN)Cc2cccc(C(F)(F)F)c2)C(=S)C1
InChIInChI=1S/C21H20ClF3N4OS/c1-29-18(5-6-27-29)15-10-19(31)16(9-17(15)22)20(30)28-14(11-26)8-12-3-2-4-13(7-12)21(23,24)25/h2-7,9,14H,8,10-11,26H2,1H3,(H,28,30)/t14-/m0/s1
InChIKeyCNFSCTWUYZFNAM-AWEZNQCLSA-N
MW468.93 g/mol
LogP3.78
Rot. Bonds6

About N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 90230270) has the molecular formula C21H20ClF3N4OS and a molecular weight of 468.93 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
PubChem CID90230270
Molecular FormulaC21H20ClF3N4OS
Molecular Weight468.93 g/mol
Exact Mass468.10
IUPAC NameN-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESCn1nccc1C1=C(Cl)C=C(C(=O)N[C@H](CN)Cc2cccc(C(F)(F)F)c2)C(=S)C1
InChIInChI=1S/C21H20ClF3N4OS/c1-29-18(5-6-27-29)15-10-19(31)16(9-17(15)22)20(30)28-14(11-26)8-12-3-2-4-13(7-12)21(23,24)25/h2-7,9,14H,8,10-11,26H2,1H3,(H,28,30)/t14-/m0/s1
InChIKeyCNFSCTWUYZFNAM-AWEZNQCLSA-N
XLogP3.78
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-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

Related Compounds

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 90230390
N-(1-amino-3-phenylpropan-2-yl)-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24993446
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 24997128
N-(1-amino-3-phenylpropan-2-yl)-3-methyl-4-(2-methylpyrazol-3-yl)benzamide
CID 25050634
3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 91225479
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 58282795
N-(1-amino-3-phenylpropan-2-yl)-3-bromo-4-(2-methylpyrazol-3-yl)benzamide
CID 25050984
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 74382819
(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine
CID 151033260
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-5-carboxamide
CID 75044673
N-[(2S)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 154512800
(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 142087149

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (CID 90230270) is N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is Cn1nccc1C1=C(Cl)C=C(C(=O)N[C@H](CN)Cc2cccc(C(F)(F)F)c2)C(=S)C1.
What is the InChIKey of N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The InChIKey is CNFSCTWUYZFNAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClF3N4OS/c1-29-18(5-6-27-29)15-10-19(31)16(9-17(15)22)20(30)28-14(11-26)8-12-3-2-4-13(7-12)21(23,24)25/h2-7,9,14H,8,10-11,26H2,1H3,(H,28,30)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 468.93 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 90230270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).