3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C19H24F5N5OS — CID 174344395

IUPAC3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS/C(N)=C/C(=C\N)NC(=O)c1c(C(F)(F)F)c(C2CC2)nn1CC1(C)CC(F)(F)C1
InChIInChI=1S/C19H24F5N5OS/c1-17(7-18(20,21)8-17)9-29-15(16(30)27-11(6-25)5-12(26)31-2)13(19(22,23)24)14(28-29)10-3-4-10/h5-6,10H,3-4,7-9,25-26H2,1-2H3,(H,27,30)/b11-6+,12-5+
InChIKeyZWJOYUVQXNGIOW-HFQMJBPSSA-N
MW465.49 g/mol
LogP3.91
Rot. Bonds7

About 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174344395) has the molecular formula C19H24F5N5OS and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID174344395
Molecular FormulaC19H24F5N5OS
Molecular Weight465.49 g/mol
Exact Mass465.16
IUPAC Name3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS/C(N)=C/C(=C\N)NC(=O)c1c(C(F)(F)F)c(C2CC2)nn1CC1(C)CC(F)(F)C1
InChIInChI=1S/C19H24F5N5OS/c1-17(7-18(20,21)8-17)9-29-15(16(30)27-11(6-25)5-12(26)31-2)13(19(22,23)24)14(28-29)10-3-4-10/h5-6,10H,3-4,7-9,25-26H2,1-2H3,(H,27,30)/b11-6+,12-5+
InChIKeyZWJOYUVQXNGIOW-HFQMJBPSSA-N
XLogP3.91
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 174344395) is 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is CS/C(N)=C/C(=C\N)NC(=O)c1c(C(F)(F)F)c(C2CC2)nn1CC1(C)CC(F)(F)C1.
What is the InChIKey of 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZWJOYUVQXNGIOW-HFQMJBPSSA-N. The full InChI is InChI=1S/C19H24F5N5OS/c1-17(7-18(20,21)8-17)9-29-15(16(30)27-11(6-25)5-12(26)31-2)13(19(22,23)24)14(28-29)10-3-4-10/h5-6,10H,3-4,7-9,25-26H2,1-2H3,(H,27,30)/b11-6+,12-5+.
What are the key properties of 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 465.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(1E,3E)-1,4-diamino-4-methylsulfanylbuta-1,3-dien-2-yl]-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174344395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).