1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C22H25F3N6O3S — CID 89473578

IUPAC1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C22H25F3N6O3S/c23-14-11-30(12-14)16-5-7-22(8-6-16,9-10-26)31-13-18(19(27)32)20(29-31)28-15-1-3-17(4-2-15)35(33,34)21(24)25/h1-4,13-14,16,21H,5-9,11-12H2,(H2,27,32)(H,28,29)
InChIKeyDWYUEDRKOQEXTL-UHFFFAOYSA-N
MW510.54 g/mol
LogP2.93
Rot. Bonds8

About 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89473578) has the molecular formula C22H25F3N6O3S and a molecular weight of 510.54 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89473578
Molecular FormulaC22H25F3N6O3S
Molecular Weight510.54 g/mol
Exact Mass510.17
IUPAC Name1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C22H25F3N6O3S/c23-14-11-30(12-14)16-5-7-22(8-6-16,9-10-26)31-13-18(19(27)32)20(29-31)28-15-1-3-17(4-2-15)35(33,34)21(24)25/h1-4,13-14,16,21H,5-9,11-12H2,(H2,27,32)(H,28,29)
InChIKeyDWYUEDRKOQEXTL-UHFFFAOYSA-N
XLogP2.93
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89473578) is 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC(N2CC(F)C2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is DWYUEDRKOQEXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3S/c23-14-11-30(12-14)16-5-7-22(8-6-16,9-10-26)31-13-18(19(27)32)20(29-31)28-15-1-3-17(4-2-15)35(33,34)21(24)25/h1-4,13-14,16,21H,5-9,11-12H2,(H2,27,32)(H,28,29).
What are the key properties of 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).