1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C19H19F7N4O3S — CID 166528398

IUPAC1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(F)(F)c1nn(CC2CCC(F)(F)C2)c(C(=O)Nc2ccnc(S(C)(=O)=O)c2)c1C(F)(F)F
InChIInChI=1S/C19H19F7N4O3S/c1-17(20,21)15-13(19(24,25)26)14(30(29-15)9-10-3-5-18(22,23)8-10)16(31)28-11-4-6-27-12(7-11)34(2,32)33/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,27,28,31)
InChIKeyICIHUHQFGGJFPD-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.50
Rot. Bonds6

About 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 166528398) has the molecular formula C19H19F7N4O3S and a molecular weight of 516.44 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID166528398
Molecular FormulaC19H19F7N4O3S
Molecular Weight516.44 g/mol
Exact Mass516.11
IUPAC Name1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(F)(F)c1nn(CC2CCC(F)(F)C2)c(C(=O)Nc2ccnc(S(C)(=O)=O)c2)c1C(F)(F)F
InChIInChI=1S/C19H19F7N4O3S/c1-17(20,21)15-13(19(24,25)26)14(30(29-15)9-10-3-5-18(22,23)8-10)16(31)28-11-4-6-27-12(7-11)34(2,32)33/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,27,28,31)
InChIKeyICIHUHQFGGJFPD-UHFFFAOYSA-N
XLogP4.50
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 166528398) is 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is CC(F)(F)c1nn(CC2CCC(F)(F)C2)c(C(=O)Nc2ccnc(S(C)(=O)=O)c2)c1C(F)(F)F.
What is the InChIKey of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ICIHUHQFGGJFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F7N4O3S/c1-17(20,21)15-13(19(24,25)26)14(30(29-15)9-10-3-5-18(22,23)8-10)16(31)28-11-4-6-27-12(7-11)34(2,32)33/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,27,28,31).
What are the key properties of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 516.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).