N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide

C36H50FN7O3 — CID 175433242

About N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide

N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide (PubChem CID 175433242) has the molecular formula C36H50FN7O3 and a molecular weight of 647.84 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
• PubChem CID: 175433242
• Molecular Formula: C36H50FN7O3
• Molecular Weight: 647.84 g/mol
• Exact Mass: 647.40
• IUPAC Name: N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
• SMILES: CCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2cnn(C3CCOCC3)c2C)C(C2CCCCC2)C2CCCCC2)nc1F
• InChI: InChI=1S/C36H50FN7O3/c1-4-29-31(22(2)42-43-29)27-15-16-30(39-34(27)37)40-36(46)33(32(24-11-7-5-8-12-24)25-13-9-6-10-14-25)41-35(45)28-21-38-44(23(28)3)26-17-19-47-20-18-26/h15-16,21,24-26,32-33H,4-14,17-20H2,1-3H3,(H,41,45)(H,42,43)(H,39,40,46)/t33-/m0/s1
• InChIKey: RBLLXZMSXHXKEV-XIFFEERXSA-N
• XLogP: 6.85
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.84
LogP ≤ 5	6.85
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-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide (CID 175433242) is N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide is CCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2cnn(C3CCOCC3)c2C)C(C2CCCCC2)C2CCCCC2)nc1F.

What is the InChIKey of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide?

The InChIKey is RBLLXZMSXHXKEV-XIFFEERXSA-N. The full InChI is InChI=1S/C36H50FN7O3/c1-4-29-31(22(2)42-43-29)27-15-16-30(39-34(27)37)40-36(46)33(32(24-11-7-5-8-12-24)25-13-9-6-10-14-25)41-35(45)28-21-38-44(23(28)3)26-17-19-47-20-18-26/h15-16,21,24-26,32-33H,4-14,17-20H2,1-3H3,(H,41,45)(H,42,43)(H,39,40,46)/t33-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide?

N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 647.84 g/mol, XLogP of 6.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 175433242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).