N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C18H18F5N5OS — CID 166528394

IUPACN-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNSc1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CC(F)(F)C2)ccn1
InChIInChI=1S/C18H18F5N5OS/c19-17(20)6-9(7-17)8-28-15(13(18(21,22)23)14(27-28)10-1-2-10)16(29)26-11-3-4-25-12(5-11)30-24/h3-5,9-10H,1-2,6-8,24H2,(H,25,26,29)
InChIKeyODYLSMMJXRIJCJ-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.44
Rot. Bonds6

About N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 166528394) has the molecular formula C18H18F5N5OS and a molecular weight of 447.43 g/mol. Its IUPAC name is N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID166528394
Molecular FormulaC18H18F5N5OS
Molecular Weight447.43 g/mol
Exact Mass447.12
IUPAC NameN-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNSc1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CC(F)(F)C2)ccn1
InChIInChI=1S/C18H18F5N5OS/c19-17(20)6-9(7-17)8-28-15(13(18(21,22)23)14(27-28)10-1-2-10)16(29)26-11-3-4-25-12(5-11)30-24/h3-5,9-10H,1-2,6-8,24H2,(H,25,26,29)
InChIKeyODYLSMMJXRIJCJ-UHFFFAOYSA-N
XLogP4.44
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 166528394) is N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is NSc1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CC(F)(F)C2)ccn1.
What is the InChIKey of N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ODYLSMMJXRIJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N5OS/c19-17(20)6-9(7-17)8-28-15(13(18(21,22)23)14(27-28)10-1-2-10)16(29)26-11-3-4-25-12(5-11)30-24/h3-5,9-10H,1-2,6-8,24H2,(H,25,26,29).
What are the key properties of N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 447.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).