N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide

C35H39FN4O3 — CID 177196889

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

N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide (PubChem CID 177196889) has the molecular formula C35H39FN4O3 and a molecular weight of 582.72 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide
• PubChem CID: 177196889
• Molecular Formula: C35H39FN4O3
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.30
• IUPAC Name: N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccnc(C2CCOCC2)n1)c1ccc(C(=C2CC3(C2)CN(CC2COC2)C3)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H39FN4O3/c1-23(38-34(41)31-10-13-37-33(39-31)28-11-14-42-15-12-28)25-2-4-26(5-3-25)32(27-6-8-30(36)9-7-27)29-16-35(17-29)21-40(22-35)18-24-19-43-20-24/h2-10,13,23-24,28H,11-12,14-22H2,1H3,(H,38,41)/t23-/m1/s1
• InChIKey: UKFROTGRDWQDPB-HSZRJFAPSA-N
• XLogP: 5.54
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide (CID 177196889) is N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide.

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

The canonical SMILES for N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1ccnc(C2CCOCC2)n1)c1ccc(C(=C2CC3(C2)CN(CC2COC2)C3)c2ccc(F)cc2)cc1.

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

The InChIKey is UKFROTGRDWQDPB-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H39FN4O3/c1-23(38-34(41)31-10-13-37-33(39-31)28-11-14-42-15-12-28)25-2-4-26(5-3-25)32(27-6-8-30(36)9-7-27)29-16-35(17-29)21-40(22-35)18-24-19-43-20-24/h2-10,13,23-24,28H,11-12,14-22H2,1H3,(H,38,41)/t23-/m1/s1.

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

N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide has a molecular weight of 582.72 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 177196889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).