(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H20Cl2FN5O2 — CID 136800150

About (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136800150) has the molecular formula C26H20Cl2FN5O2 and a molecular weight of 524.38 g/mol. Its IUPAC name is (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136800150
• Molecular Formula: C26H20Cl2FN5O2
• Molecular Weight: 524.38 g/mol
• Exact Mass: 523.10
• IUPAC Name: (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1
• InChI: InChI=1S/C26H20Cl2FN5O2/c1-15-23(25(35)33-18-9-7-17(27)8-10-18)24(34-26(32-15)30-14-31-34)16-5-11-19(12-6-16)36-13-20-21(28)3-2-4-22(20)29/h2-12,14,24H,13H2,1H3,(H,33,35)(H,30,31,32)/t24-/m1/s1
• InChIKey: LBUMRBYVXWDWSC-XMMPIXPASA-N
• XLogP: 6.23
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.38
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136800150) is (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1.

What is the InChIKey of (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is LBUMRBYVXWDWSC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20Cl2FN5O2/c1-15-23(25(35)33-18-9-7-17(27)8-10-18)24(34-26(32-15)30-14-31-34)16-5-11-19(12-6-16)36-13-20-21(28)3-2-4-22(20)29/h2-12,14,24H,13H2,1H3,(H,33,35)(H,30,31,32)/t24-/m1/s1.

What are the key properties of (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 524.38 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136800150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).