4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide

C31H41FN6O3 — CID 175433344

About 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide

4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide (PubChem CID 175433344) has the molecular formula C31H41FN6O3 and a molecular weight of 564.71 g/mol. Its IUPAC name is 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide
• PubChem CID: 175433344
• Molecular Formula: C31H41FN6O3
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.32
• IUPAC Name: 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide
• SMILES: CCn1ncc([C@H](C(=O)Nc2ccc(-c3c(C)noc3C)c(F)n2)C(C2CCCCC2)C2CCCCC2)c1C(N)=O
• InChI: InChI=1S/C31H41FN6O3/c1-4-38-28(30(33)39)23(17-34-38)27(26(20-11-7-5-8-12-20)21-13-9-6-10-14-21)31(40)36-24-16-15-22(29(32)35-24)25-18(2)37-41-19(25)3/h15-17,20-21,26-27H,4-14H2,1-3H3,(H2,33,39)(H,35,36,40)/t27-/m0/s1
• InChIKey: YKLNPWCTQPVWAF-MHZLTWQESA-N
• XLogP: 6.31
• TPSA: 128.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
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 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide?

The IUPAC name of 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide (CID 175433344) is 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide?

The canonical SMILES for 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide is CCn1ncc([C@H](C(=O)Nc2ccc(-c3c(C)noc3C)c(F)n2)C(C2CCCCC2)C2CCCCC2)c1C(N)=O.

What is the InChIKey of 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide?

The InChIKey is YKLNPWCTQPVWAF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H41FN6O3/c1-4-38-28(30(33)39)23(17-34-38)27(26(20-11-7-5-8-12-20)21-13-9-6-10-14-21)31(40)36-24-16-15-22(29(32)35-24)25-18(2)37-41-19(25)3/h15-17,20-21,26-27H,4-14H2,1-3H3,(H2,33,39)(H,35,36,40)/t27-/m0/s1.

What are the key properties of 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide?

4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 175433344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).