3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide

C24H32F2N4O3S — CID 170648384

IUPAC3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C3=CCC(F)(F)CC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C24H32F2N4O3S/c1-15-7-9-18(10-8-15)34(32,33)29-20-19(17-11-13-24(25,26)14-12-17)28-30(6)21(20)22(31)27-16(2)23(3,4)5/h7-11,16,29H,12-14H2,1-6H3,(H,27,31)/t16-/m0/s1
InChIKeyFZZYVTZORXWSNH-INIZCTEOSA-N
MW494.61 g/mol
LogP4.90
Rot. Bonds6

About 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide

3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide (PubChem CID 170648384) has the molecular formula C24H32F2N4O3S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
PubChem CID170648384
Molecular FormulaC24H32F2N4O3S
Molecular Weight494.61 g/mol
Exact Mass494.22
IUPAC Name3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C3=CCC(F)(F)CC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C24H32F2N4O3S/c1-15-7-9-18(10-8-15)34(32,33)29-20-19(17-11-13-24(25,26)14-12-17)28-30(6)21(20)22(31)27-16(2)23(3,4)5/h7-11,16,29H,12-14H2,1-6H3,(H,27,31)/t16-/m0/s1
InChIKeyFZZYVTZORXWSNH-INIZCTEOSA-N
XLogP4.90
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
The IUPAC name of 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide (CID 170648384) is 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide is Cc1ccc(S(=O)(=O)Nc2c(C3=CCC(F)(F)CC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1.
What is the InChIKey of 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
The InChIKey is FZZYVTZORXWSNH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32F2N4O3S/c1-15-7-9-18(10-8-15)34(32,33)29-20-19(17-11-13-24(25,26)14-12-17)28-30(6)21(20)22(31)27-16(2)23(3,4)5/h7-11,16,29H,12-14H2,1-6H3,(H,27,31)/t16-/m0/s1.
What are the key properties of 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide is sourced from PubChem (CID 170648384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).