methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate

C29H26FN7O4 — CID 159159985

About methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate

methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate (PubChem CID 159159985) has the molecular formula C29H26FN7O4 and a molecular weight of 555.57 g/mol. Its IUPAC name is methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate
• PubChem CID: 159159985
• Molecular Formula: C29H26FN7O4
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.20
• IUPAC Name: methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate
• SMILES: COC(=O)c1ncc(-c2ccc(OC)c(F)c2CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)cn1
• InChI: InChI=1S/C29H26FN7O4/c1-40-25-9-7-21(19-11-31-28(32-12-19)29(39)41-2)22(27(25)30)6-8-24(38)23-16-37(35-34-23)15-20-14-36-13-18(17-3-4-17)5-10-26(36)33-20/h5,7,9-14,16-17H,3-4,6,8,15H2,1-2H3
• InChIKey: KKJFCIXJEINPLT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 126.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate?

The IUPAC name of methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate (CID 159159985) is methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate?

The canonical SMILES for methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate is COC(=O)c1ncc(-c2ccc(OC)c(F)c2CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)cn1.

What is the InChIKey of methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate?

The InChIKey is KKJFCIXJEINPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O4/c1-40-25-9-7-21(19-11-31-28(32-12-19)29(39)41-2)22(27(25)30)6-8-24(38)23-16-37(35-34-23)15-20-14-36-13-18(17-3-4-17)5-10-26(36)33-20/h5,7,9-14,16-17H,3-4,6,8,15H2,1-2H3.

What are the key properties of methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate?

methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate has a molecular weight of 555.57 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 159159985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).