N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide

C30H32FN5O3S — CID 177196578

About N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide (PubChem CID 177196578) has the molecular formula C30H32FN5O3S and a molecular weight of 561.68 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide
• PubChem CID: 177196578
• Molecular Formula: C30H32FN5O3S
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.22
• IUPAC Name: N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccnc(N2CCS(=O)(=O)CC2)n1)c1ccc(C(=C2CC3(CNC3)C2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H32FN5O3S/c1-20(34-28(37)26-10-11-33-29(35-26)36-12-14-40(38,39)15-13-36)21-2-4-22(5-3-21)27(23-6-8-25(31)9-7-23)24-16-30(17-24)18-32-19-30/h2-11,20,32H,12-19H2,1H3,(H,34,37)/t20-/m1/s1
• InChIKey: NTRBEBUQXKDXAR-HXUWFJFHSA-N
• XLogP: 3.53
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.53
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-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide (CID 177196578) is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1ccnc(N2CCS(=O)(=O)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-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide?

The InChIKey is NTRBEBUQXKDXAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H32FN5O3S/c1-20(34-28(37)26-10-11-33-29(35-26)36-12-14-40(38,39)15-13-36)21-2-4-22(5-3-21)27(23-6-8-25(31)9-7-23)24-16-30(17-24)18-32-19-30/h2-11,20,32H,12-19H2,1H3,(H,34,37)/t20-/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-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide?

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide has a molecular weight of 561.68 g/mol, XLogP of 3.53, 6 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-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 177196578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).