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

C18H20F4N4O3S — CID 166528577

IUPAC3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2CC2C(F)F)c1C(=O)Nc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C18H20F4N4O3S/c1-9-14(17(27)24-11-4-5-23-13(7-11)30(3,28)29)26(25-15(9)18(2,21)22)8-10-6-12(10)16(19)20/h4-5,7,10,12,16H,6,8H2,1-3H3,(H,23,24,27)
InChIKeyVLLHWEMOOSUPLO-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.26
Rot. Bonds7

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

3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide (PubChem CID 166528577) has the molecular formula C18H20F4N4O3S and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide
PubChem CID166528577
Molecular FormulaC18H20F4N4O3S
Molecular Weight448.44 g/mol
Exact Mass448.12
IUPAC Name3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2CC2C(F)F)c1C(=O)Nc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C18H20F4N4O3S/c1-9-14(17(27)24-11-4-5-23-13(7-11)30(3,28)29)26(25-15(9)18(2,21)22)8-10-6-12(10)16(19)20/h4-5,7,10,12,16H,6,8H2,1-3H3,(H,23,24,27)
InChIKeyVLLHWEMOOSUPLO-UHFFFAOYSA-N
XLogP3.26
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide (CID 166528577) is 3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide is Cc1c(C(C)(F)F)nn(CC2CC2C(F)F)c1C(=O)Nc1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is VLLHWEMOOSUPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O3S/c1-9-14(17(27)24-11-4-5-23-13(7-11)30(3,28)29)26(25-15(9)18(2,21)22)8-10-6-12(10)16(19)20/h4-5,7,10,12,16H,6,8H2,1-3H3,(H,23,24,27).
What are the key properties of 3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide?
3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 448.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-[[2-(difluoromethyl)cyclopropyl]methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).