N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide

C28H30FN5O4S — CID 144865064

About N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide

N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide (PubChem CID 144865064) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide
• PubChem CID: 144865064
• Molecular Formula: C28H30FN5O4S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.20
• IUPAC Name: N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cncnc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C
• InChI: InChI=1S/C28H30FN5O4S/c1-18(2)26-28(10-12-33(13-11-28)19(3)35)24-14-22(32-27(36)20-15-30-17-31-16-20)6-9-25(24)34(26)39(37,38)23-7-4-21(29)5-8-23/h4-9,14-18,26H,10-13H2,1-3H3,(H,32,36)
• InChIKey: PNFZVGWIXPBUIS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide (CID 144865064) is N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide is CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cncnc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C(C)C.

What is the InChIKey of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide?

The InChIKey is PNFZVGWIXPBUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-18(2)26-28(10-12-33(13-11-28)19(3)35)24-14-22(32-27(36)20-15-30-17-31-16-20)6-9-25(24)34(26)39(37,38)23-7-4-21(29)5-8-23/h4-9,14-18,26H,10-13H2,1-3H3,(H,32,36).

What are the key properties of N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide?

N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-acetyl-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 144865064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).