(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H25ClFN5O4 — CID 136800194

About (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136800194) has the molecular formula C28H25ClFN5O4 and a molecular weight of 549.99 g/mol. Its IUPAC name is (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-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]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136800194
• Molecular Formula: C28H25ClFN5O4
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.16
• IUPAC Name: (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2c(F)cccc2Cl)c(OC)c1
• InChI: InChI=1S/C28H25ClFN5O4/c1-16-25(27(36)34-21-9-4-5-10-22(21)37-2)26(35-28(33-16)31-15-32-35)17-11-12-23(24(13-17)38-3)39-14-18-19(29)7-6-8-20(18)30/h4-13,15,26H,14H2,1-3H3,(H,34,36)(H,31,32,33)/t26-/m1/s1
• InChIKey: PKESWBWDVNAPBJ-AREMUKBSSA-N
• XLogP: 5.59
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-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]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136800194) is (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-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]-3-methoxyphenyl]-N-(2-methoxyphenyl)-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]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2c(F)cccc2Cl)c(OC)c1.

What is the InChIKey of (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is PKESWBWDVNAPBJ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25ClFN5O4/c1-16-25(27(36)34-21-9-4-5-10-22(21)37-2)26(35-28(33-16)31-15-32-35)17-11-12-23(24(13-17)38-3)39-14-18-19(29)7-6-8-20(18)30/h4-13,15,26H,14H2,1-3H3,(H,34,36)(H,31,32,33)/t26-/m1/s1.

What are the key properties of (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 549.99 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136800194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).