N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide

C26H34FN7O3 — CID 166889080

About N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide

N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide (PubChem CID 166889080) has the molecular formula C26H34FN7O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide
• PubChem CID: 166889080
• Molecular Formula: C26H34FN7O3
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.27
• IUPAC Name: N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide
• SMILES: COCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)c(F)n1)C1CCC(C)CC1
• InChI: InChI=1S/C26H34FN7O3/c1-15-5-7-18(8-6-15)23(31-25(35)20-11-12-28-34(20)13-14-37-4)26(36)30-21-10-9-19(24(27)29-21)22-16(2)32-33-17(22)3/h9-12,15,18,23H,5-8,13-14H2,1-4H3,(H,31,35)(H,32,33)(H,29,30,36)/t15?,18?,23-/m0/s1
• InChIKey: SJBMBWYDMUXCFL-AXZBZIEJSA-N
• XLogP: 3.63
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide (CID 166889080) is N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide is COCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)c(F)n1)C1CCC(C)CC1.

What is the InChIKey of N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide?

The InChIKey is SJBMBWYDMUXCFL-AXZBZIEJSA-N. The full InChI is InChI=1S/C26H34FN7O3/c1-15-5-7-18(8-6-15)23(31-25(35)20-11-12-28-34(20)13-14-37-4)26(36)30-21-10-9-19(24(27)29-21)22-16(2)32-33-17(22)3/h9-12,15,18,23H,5-8,13-14H2,1-4H3,(H,31,35)(H,32,33)(H,29,30,36)/t15?,18?,23-/m0/s1.

What are the key properties of N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide?

N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 166889080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).