N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3-[ethyl(methyl)amino]propylcarbamoyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C30H37F2N9O3S — CID 165155600

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

N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3-[ethyl(methyl)amino]propylcarbamoyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 165155600) has the molecular formula C30H37F2N9O3S and a molecular weight of 641.75 g/mol. Its IUPAC name is N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3-[ethyl(methyl)amino]propylcarbamoyl]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-[3-[ethyl(methyl)amino]propylcarbamoyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 165155600
• Molecular Formula: C30H37F2N9O3S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3-[ethyl(methyl)amino]propylcarbamoyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(=O)NCCCN(C)CC)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/C30H37F2N9O3S/c1-4-39(3)14-6-13-33-30(43)41-16-19(15-34-41)29-36-24(18-45-29)28(42)35-23-17-40(20-7-9-21(10-8-20)44-5-2)38-27(23)26-22(31)11-12-25(32)37-26/h11-12,15-18,20-21H,4-10,13-14H2,1-3H3,(H,33,43)(H,35,42)
• InChIKey: NCGBMFWSRFAADL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[ethyl(methyl)amino]propylcarbamoyl]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-[3-[ethyl(methyl)amino]propylcarbamoyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 165155600) is N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3-[ethyl(methyl)amino]propylcarbamoyl]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-[3-[ethyl(methyl)amino]propylcarbamoyl]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-[3-[ethyl(methyl)amino]propylcarbamoyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(=O)NCCCN(C)CC)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-[3-[ethyl(methyl)amino]propylcarbamoyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is NCGBMFWSRFAADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N9O3S/c1-4-39(3)14-6-13-33-30(43)41-16-19(15-34-41)29-36-24(18-45-29)28(42)35-23-17-40(20-7-9-21(10-8-20)44-5-2)38-27(23)26-22(31)11-12-25(32)37-26/h11-12,15-18,20-21H,4-10,13-14H2,1-3H3,(H,33,43)(H,35,42).

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

N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3-[ethyl(methyl)amino]propylcarbamoyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 641.75 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-[3-[ethyl(methyl)amino]propylcarbamoyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 165155600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).