1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide

C18H17F7N4O3S — CID 166528396

IUPAC1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide
SMILESCc1c(C(F)(F)C(F)(F)F)nn(CC2CC(F)(F)C2)c1C(=O)Nc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C18H17F7N4O3S/c1-9-13(15(30)27-11-3-4-26-12(5-11)33(2,31)32)29(8-10-6-16(19,20)7-10)28-14(9)17(21,22)18(23,24)25/h3-5,10H,6-8H2,1-2H3,(H,26,27,30)
InChIKeyHPPNGKRDJRGUGQ-UHFFFAOYSA-N
MW502.41 g/mol
LogP3.94
Rot. Bonds6

About 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide

1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide (PubChem CID 166528396) has the molecular formula C18H17F7N4O3S and a molecular weight of 502.41 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide
PubChem CID166528396
Molecular FormulaC18H17F7N4O3S
Molecular Weight502.41 g/mol
Exact Mass502.09
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide
SMILESCc1c(C(F)(F)C(F)(F)F)nn(CC2CC(F)(F)C2)c1C(=O)Nc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C18H17F7N4O3S/c1-9-13(15(30)27-11-3-4-26-12(5-11)33(2,31)32)29(8-10-6-16(19,20)7-10)28-14(9)17(21,22)18(23,24)25/h3-5,10H,6-8H2,1-2H3,(H,26,27,30)
InChIKeyHPPNGKRDJRGUGQ-UHFFFAOYSA-N
XLogP3.94
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide (CID 166528396) is 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide is Cc1c(C(F)(F)C(F)(F)F)nn(CC2CC(F)(F)C2)c1C(=O)Nc1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide?
The InChIKey is HPPNGKRDJRGUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F7N4O3S/c1-9-13(15(30)27-11-3-4-26-12(5-11)33(2,31)32)29(8-10-6-16(19,20)7-10)28-14(9)17(21,22)18(23,24)25/h3-5,10H,6-8H2,1-2H3,(H,26,27,30).
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide?
1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide has a molecular weight of 502.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).