benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C29H29F2N7O5S2 — CID 175729353

About benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 175729353) has the molecular formula C29H29F2N7O5S2 and a molecular weight of 657.73 g/mol. Its IUPAC name is benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 175729353
• Molecular Formula: C29H29F2N7O5S2
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.16
• IUPAC Name: benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3nc(F)ccc3F)n2)CC1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C23H23F2N7O2S.C6H6O3S/c1-2-34-15-5-3-14(4-6-15)32-11-17(21(31-32)20-16(24)7-8-19(25)30-20)28-22(33)18-12-35-23(29-18)13-9-26-27-10-13;7-10(8,9)6-4-2-1-3-5-6/h7-12,14-15H,2-6H2,1H3,(H,26,27)(H,28,33);1-5H,(H,7,8,9)
• InChIKey: XGXULICUPWQMRM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 164.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 175729353) is benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3nc(F)ccc3F)n2)CC1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is XGXULICUPWQMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2S.C6H6O3S/c1-2-34-15-5-3-14(4-6-15)32-11-17(21(31-32)20-16(24)7-8-19(25)30-20)28-22(33)18-12-35-23(29-18)13-9-26-27-10-13;7-10(8,9)6-4-2-1-3-5-6/h7-12,14-15H,2-6H2,1H3,(H,26,27)(H,28,33);1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 657.73 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 175729353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).