N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H20FN5O2 — CID 7643235

About N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 7643235) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 7643235
• Molecular Formula: C21H20FN5O2
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.16
• IUPAC Name: N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(C)n2nc(C(=O)NCC[C@@H](c3ccc(F)cc3)c3ccco3)nc2n1
• InChI: InChI=1S/C21H20FN5O2/c1-13-12-14(2)27-21(24-13)25-19(26-27)20(28)23-10-9-17(18-4-3-11-29-18)15-5-7-16(22)8-6-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,23,28)/t17-/m0/s1
• InChIKey: RBISPIPBYDGXTP-KRWDZBQOSA-N
• XLogP: 3.43
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 7643235) is N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NCC[C@@H](c3ccc(F)cc3)c3ccco3)nc2n1.

What is the InChIKey of N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is RBISPIPBYDGXTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-13-12-14(2)27-21(24-13)25-19(26-27)20(28)23-10-9-17(18-4-3-11-29-18)15-5-7-16(22)8-6-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,23,28)/t17-/m0/s1.

What are the key properties of N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 7643235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).