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

C31H41FN6O3 — CID 175433144

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

N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 175433144) has the molecular formula C31H41FN6O3 and a molecular weight of 569.74 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 175433144
• Molecular Formula: C31H41FN6O3
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
• SMILES: [2H]C([2H])([2H])C([2H])([2H])c1[nH]nc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C)C(C2CCCCC2)C2CCCCC2)nc1F
• InChI: InChI=1S/C31H41FN6O3/c1-4-24-26(19(3)36-37-24)22-15-16-25(33-29(22)32)34-31(40)28(35-30(39)23-17-41-38-18(23)2)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h15-17,20-21,27-28H,4-14H2,1-3H3,(H,35,39)(H,36,37)(H,33,34,40)/t28-/m0/s1/i1D3,4D2
• InChIKey: FJAQUJGBAPUWOF-LGKYQHQOSA-N
• XLogP: 6.29
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (CID 175433144) is N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is [2H]C([2H])([2H])C([2H])([2H])c1[nH]nc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C)C(C2CCCCC2)C2CCCCC2)nc1F.

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

The InChIKey is FJAQUJGBAPUWOF-LGKYQHQOSA-N. The full InChI is InChI=1S/C31H41FN6O3/c1-4-24-26(19(3)36-37-24)22-15-16-25(33-29(22)32)34-31(40)28(35-30(39)23-17-41-38-18(23)2)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h15-17,20-21,27-28H,4-14H2,1-3H3,(H,35,39)(H,36,37)(H,33,34,40)/t28-/m0/s1/i1D3,4D2.

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

N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 569.74 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 175433144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).