N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C24H25F2N7O3S — CID 155782738

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

N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 155782738) has the molecular formula C24H25F2N7O3S and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 155782738
• Molecular Formula: C24H25F2N7O3S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(CO)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/C24H25F2N7O3S/c1-2-36-16-5-3-15(4-6-16)33-11-18(22(31-33)21-17(25)7-8-20(26)30-21)28-23(35)19-12-37-24(29-19)14-9-27-32(10-14)13-34/h7-12,15-16,34H,2-6,13H2,1H3,(H,28,35)
• InChIKey: VWCRATVIDAARQH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 119.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 155782738) is N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(CO)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.

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

The InChIKey is VWCRATVIDAARQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3S/c1-2-36-16-5-3-15(4-6-16)33-11-18(22(31-33)21-17(25)7-8-20(26)30-21)28-23(35)19-12-37-24(29-19)14-9-27-32(10-14)13-34/h7-12,15-16,34H,2-6,13H2,1H3,(H,28,35).

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

N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(hydroxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155782738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).