1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid

C27H22F3N5O3 — CID 162480866

About 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid

1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 162480866) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid
• PubChem CID: 162480866
• Molecular Formula: C27H22F3N5O3
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.17
• IUPAC Name: 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(-c2c(OCc3cccc(C4(C(=O)O)CC4)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
• InChI: InChI=1S/C27H22F3N5O3/c1-14-11-16(12-19(32-14)23(29)30)21-22(15-5-7-17(28)8-6-15)34-26(31)35-24(21)38-13-18-3-2-4-20(33-18)27(9-10-27)25(36)37/h2-8,11-12,23H,9-10,13H2,1H3,(H,36,37)(H2,31,34,35)
• InChIKey: YNAHKEZONQSAMN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 124.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 162480866) is 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2c(OCc3cccc(C4(C(=O)O)CC4)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.

What is the InChIKey of 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The InChIKey is YNAHKEZONQSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c1-14-11-16(12-19(32-14)23(29)30)21-22(15-5-7-17(28)8-6-15)34-26(31)35-24(21)38-13-18-3-2-4-20(33-18)27(9-10-27)25(36)37/h2-8,11-12,23H,9-10,13H2,1H3,(H,36,37)(H2,31,34,35).

What are the key properties of 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid?

1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 521.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162480866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).