3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one

C28H27ClF2N6O3 — CID 155046681

About 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one

3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 155046681) has the molecular formula C28H27ClF2N6O3 and a molecular weight of 569.01 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 155046681
• Molecular Formula: C28H27ClF2N6O3
• Molecular Weight: 569.01 g/mol
• Exact Mass: 568.18
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one
• SMILES: CCn1c(COCc2ccccc2)nn(-c2nc3c(cc2F)C(=O)N(c2c(F)cccc2Cl)CN3C(C)C)c1=O
• InChI: InChI=1S/C28H27ClF2N6O3/c1-4-34-23(15-40-14-18-9-6-5-7-10-18)33-37(28(34)39)26-22(31)13-19-25(32-26)35(17(2)3)16-36(27(19)38)24-20(29)11-8-12-21(24)30/h5-13,17H,4,14-16H2,1-3H3
• InChIKey: MFBYAFDXXGTAOE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 85.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.01
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one (CID 155046681) is 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one is CCn1c(COCc2ccccc2)nn(-c2nc3c(cc2F)C(=O)N(c2c(F)cccc2Cl)CN3C(C)C)c1=O.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is MFBYAFDXXGTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N6O3/c1-4-34-23(15-40-14-18-9-6-5-7-10-18)33-37(28(34)39)26-22(31)13-19-25(32-26)35(17(2)3)16-36(27(19)38)24-20(29)11-8-12-21(24)30/h5-13,17H,4,14-16H2,1-3H3.

What are the key properties of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one?

3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 569.01 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155046681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).