N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide

C34H37FN6O3 — CID 177196375

About N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 177196375) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 177196375
• Molecular Formula: C34H37FN6O3
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.29
• IUPAC Name: N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccnc(N2CCN(C(=O)C3COC3)CC2)n1)c1ccc(C(=C2CC3(CNC3)C2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C34H37FN6O3/c1-22(38-31(42)29-10-11-37-33(39-29)41-14-12-40(13-15-41)32(43)27-18-44-19-27)23-2-4-24(5-3-23)30(25-6-8-28(35)9-7-25)26-16-34(17-26)20-36-21-34/h2-11,22,27,36H,12-21H2,1H3,(H,38,42)/t22-/m1/s1
• InChIKey: PANAKEKSDXFSAO-JOCHJYFZSA-N
• XLogP: 3.59
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide (CID 177196375) is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1ccnc(N2CCN(C(=O)C3COC3)CC2)n1)c1ccc(C(=C2CC3(CNC3)C2)c2ccc(F)cc2)cc1.

What is the InChIKey of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is PANAKEKSDXFSAO-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-22(38-31(42)29-10-11-37-33(39-29)41-14-12-40(13-15-41)32(43)27-18-44-19-27)23-2-4-24(5-3-23)30(25-6-8-28(35)9-7-25)26-16-34(17-26)20-36-21-34/h2-11,22,27,36H,12-21H2,1H3,(H,38,42)/t22-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide?

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 177196375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).