4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide

C24H29F2N5O3S — CID 170648385

About 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide

4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 170648385) has the molecular formula C24H29F2N5O3S and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
• PubChem CID: 170648385
• Molecular Formula: C24H29F2N5O3S
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.20
• IUPAC Name: 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
• SMILES: C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(C2=CCC(F)(F)CC2)nn1C)C(C)(C)C
• InChI: InChI=1S/C24H29F2N5O3S/c1-15(23(2,3)4)28-22(32)21-20(30-35(33,34)18-8-6-16(14-27)7-9-18)19(29-31(21)5)17-10-12-24(25,26)13-11-17/h6-10,15,30H,11-13H2,1-5H3,(H,28,32)/t15-/m0/s1
• InChIKey: VXIJBLHIRYGQPQ-HNNXBMFYSA-N
• XLogP: 4.46
• TPSA: 116.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?

The IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide (CID 170648385) is 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?

The canonical SMILES for 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide is C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C#N)cc2)c(C2=CCC(F)(F)CC2)nn1C)C(C)(C)C.

What is the InChIKey of 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?

The InChIKey is VXIJBLHIRYGQPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29F2N5O3S/c1-15(23(2,3)4)28-22(32)21-20(30-35(33,34)18-8-6-16(14-27)7-9-18)19(29-31(21)5)17-10-12-24(25,26)13-11-17/h6-10,15,30H,11-13H2,1-5H3,(H,28,32)/t15-/m0/s1.

What are the key properties of 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide?

4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyanophenyl)sulfonylamino]-3-(4,4-difluorocyclohexen-1-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170648385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).