N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C25H22ClF3N8O3S — CID 137251412

About N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251412) has the molecular formula C25H22ClF3N8O3S and a molecular weight of 607.02 g/mol. Its IUPAC name is N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 137251412
• Molecular Formula: C25H22ClF3N8O3S
• Molecular Weight: 607.02 g/mol
• Exact Mass: 606.12
• IUPAC Name: N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• SMILES: Nc1nc(N2CCC(C(N)C(F)(F)F)C2)cnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl
• InChI: InChI=1S/C25H22ClF3N8O3S/c26-18-13(33-21(38)17-22(39)35-15-6-1-2-8-37(15)24(17)40)4-3-5-14(18)41-23-20(31)34-16(10-32-23)36-9-7-12(11-36)19(30)25(27,28)29/h1-6,8,10,12,19,39H,7,9,11,30H2,(H2,31,34)(H,33,38)
• InChIKey: CWQTXGVLXGEHHJ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.02
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 137251412) is N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is Nc1nc(N2CCC(C(N)C(F)(F)F)C2)cnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl.

What is the InChIKey of N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?

The InChIKey is CWQTXGVLXGEHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N8O3S/c26-18-13(33-21(38)17-22(39)35-15-6-1-2-8-37(15)24(17)40)4-3-5-14(18)41-23-20(31)34-16(10-32-23)36-9-7-12(11-36)19(30)25(27,28)29/h1-6,8,10,12,19,39H,7,9,11,30H2,(H2,31,34)(H,33,38).

What are the key properties of N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?

N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 607.02 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-amino-5-[3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137251412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).