1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide

C19H22F4N4OS — CID 166528406

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
SMILESCSc1cc(NC(=O)c2c(C)c(C(F)F)nn2CC2CCC(F)(F)CC2)ccn1
InChIInChI=1S/C19H22F4N4OS/c1-11-15(17(20)21)26-27(10-12-3-6-19(22,23)7-4-12)16(11)18(28)25-13-5-8-24-14(9-13)29-2/h5,8-9,12,17H,3-4,6-7,10H2,1-2H3,(H,24,25,28)
InChIKeyNMEGIYYTAIPNMM-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.32
Rot. Bonds6

About 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide

1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide (PubChem CID 166528406) has the molecular formula C19H22F4N4OS and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
PubChem CID166528406
Molecular FormulaC19H22F4N4OS
Molecular Weight430.47 g/mol
Exact Mass430.15
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
SMILESCSc1cc(NC(=O)c2c(C)c(C(F)F)nn2CC2CCC(F)(F)CC2)ccn1
InChIInChI=1S/C19H22F4N4OS/c1-11-15(17(20)21)26-27(10-12-3-6-19(22,23)7-4-12)16(11)18(28)25-13-5-8-24-14(9-13)29-2/h5,8-9,12,17H,3-4,6-7,10H2,1-2H3,(H,24,25,28)
InChIKeyNMEGIYYTAIPNMM-UHFFFAOYSA-N
XLogP5.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide (CID 166528406) is 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide is CSc1cc(NC(=O)c2c(C)c(C(F)F)nn2CC2CCC(F)(F)CC2)ccn1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is NMEGIYYTAIPNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4OS/c1-11-15(17(20)21)26-27(10-12-3-6-19(22,23)7-4-12)16(11)18(28)25-13-5-8-24-14(9-13)29-2/h5,8-9,12,17H,3-4,6-7,10H2,1-2H3,(H,24,25,28).
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide?
1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).