N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

C22H21ClFN5O — CID 136722188

About N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (PubChem CID 136722188) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
• PubChem CID: 136722188
• Molecular Formula: C22H21ClFN5O
• Molecular Weight: 425.90 g/mol
• Exact Mass: 425.14
• IUPAC Name: N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
• SMILES: CCCC(=O)Nc1nc2n(n1)[C@@H](c1c(F)cccc1Cl)C=C(c1ccc(C)cc1)N2
• InChI: InChI=1S/C22H21ClFN5O/c1-3-5-19(30)26-21-27-22-25-17(14-10-8-13(2)9-11-14)12-18(29(22)28-21)20-15(23)6-4-7-16(20)24/h4,6-12,18H,3,5H2,1-2H3,(H2,25,26,27,28,30)/t18-/m1/s1
• InChIKey: OCEFCOYFKPZSNL-GOSISDBHSA-N
• XLogP: 5.17
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.90
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?

The IUPAC name of N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (CID 136722188) is N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.

What is the SMILES notation for N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?

The canonical SMILES for N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is CCCC(=O)Nc1nc2n(n1)[C@@H](c1c(F)cccc1Cl)C=C(c1ccc(C)cc1)N2.

What is the InChIKey of N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?

The InChIKey is OCEFCOYFKPZSNL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c1-3-5-19(30)26-21-27-22-25-17(14-10-8-13(2)9-11-14)12-18(29(22)28-21)20-15(23)6-4-7-16(20)24/h4,6-12,18H,3,5H2,1-2H3,(H2,25,26,27,28,30)/t18-/m1/s1.

What are the key properties of N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?

N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide has a molecular weight of 425.90 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is sourced from PubChem (CID 136722188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).