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

C20H22F4N4OS — CID 166528373

IUPAC3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
SMILESCSc1cc(NC(=O)c2c(C(F)F)c(C3CC3)nn2CC2CCC(F)(F)C2)ccn1
InChIInChI=1S/C20H22F4N4OS/c1-30-14-8-13(5-7-25-14)26-19(29)17-15(18(21)22)16(12-2-3-12)27-28(17)10-11-4-6-20(23,24)9-11/h5,7-8,11-12,18H,2-4,6,9-10H2,1H3,(H,25,26,29)
InChIKeyAXOJMNPWYNIVLM-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.50
Rot. Bonds7

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

3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide (PubChem CID 166528373) has the molecular formula C20H22F4N4OS and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
PubChem CID166528373
Molecular FormulaC20H22F4N4OS
Molecular Weight442.48 g/mol
Exact Mass442.15
IUPAC Name3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
SMILESCSc1cc(NC(=O)c2c(C(F)F)c(C3CC3)nn2CC2CCC(F)(F)C2)ccn1
InChIInChI=1S/C20H22F4N4OS/c1-30-14-8-13(5-7-25-14)26-19(29)17-15(18(21)22)16(12-2-3-12)27-28(17)10-11-4-6-20(23,24)9-11/h5,7-8,11-12,18H,2-4,6,9-10H2,1H3,(H,25,26,29)
InChIKeyAXOJMNPWYNIVLM-UHFFFAOYSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-(Trifluoromethyl)-5-(methylthio)-1H-pyrazole-1-yl]phenyl]-3-fluoropyridine-4-carboxamide
CID 10524777
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CID 172639006
[3,5-Dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 2745230
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CID 164769820
2-((difluoromethyl)thio)-N-(2-(5-methyl-3-(pyridin-4-yl)-1H-pyrazol-1-yl)ethyl)benzamide
CID 86266219
1-methyl-3-pyridin-3-yl-N-[1-(trifluoromethyl)cyclohexyl]pyrazole-5-carboxamide
CID 138028984
5-cyclopropyl-1-methyl-N-(3-methyl-4-pyridinyl)pyrazole-3-carboxamide
CID 177662646
N-[cyclopropyl(pyridin-4-yl)methyl]-5-(difluoromethyl)-1-methylpyrazole-3-carboxamide
CID 136568023
6-(ethylthio)-N-(2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)nicotinamide
CID 57963617
3-methyl-N-[2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-thiazol-5-yl]pyridine-2-carboxamide
CID 68062243
N-[2-(2,2-Difluorocycloprop-1-ylcarbamoyl)pyrid-4-yl]-1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 87378036
N-[2-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-pyridinyl]-5-methyl-2-(2-methylpropyl)pyrazole-3-carboxamide
CID 89986199

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide (CID 166528373) is 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide is CSc1cc(NC(=O)c2c(C(F)F)c(C3CC3)nn2CC2CCC(F)(F)C2)ccn1.
What is the InChIKey of 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is AXOJMNPWYNIVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4OS/c1-30-14-8-13(5-7-25-14)26-19(29)17-15(18(21)22)16(12-2-3-12)27-28(17)10-11-4-6-20(23,24)9-11/h5,7-8,11-12,18H,2-4,6,9-10H2,1H3,(H,25,26,29).
What are the key properties of 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide?
3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).