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

C30H31ClF2N6O3 — CID 155046688

About 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-[(2S)-pentan-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-[(2S)-pentan-2-yl]-2H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 155046688) has the molecular formula C30H31ClF2N6O3 and a molecular weight of 597.07 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-[(2S)-pentan-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-[(2S)-pentan-2-yl]-2H-pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 155046688
• Molecular Formula: C30H31ClF2N6O3
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.21
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-[(2S)-pentan-2-yl]-2H-pyrido[2,3-d]pyrimidin-4-one
• SMILES: CCC[C@H](C)N1CN(c2c(F)cccc2Cl)C(=O)c2cc(F)c(-n3nc(COCc4ccccc4)n(CC)c3=O)nc21
• InChI: InChI=1S/C30H31ClF2N6O3/c1-4-10-19(3)37-18-38(26-22(31)13-9-14-23(26)32)29(40)21-15-24(33)28(34-27(21)37)39-30(41)36(5-2)25(35-39)17-42-16-20-11-7-6-8-12-20/h6-9,11-15,19H,4-5,10,16-18H2,1-3H3/t19-/m0/s1
• InChIKey: HSROAJOQIHXMJL-IBGZPJMESA-N
• XLogP: 5.71
• TPSA: 85.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	5.71
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-[(2S)-pentan-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-[(2S)-pentan-2-yl]-2H-pyrido[2,3-d]pyrimidin-4-one (CID 155046688) is 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-[(2S)-pentan-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-[(2S)-pentan-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-[(2S)-pentan-2-yl]-2H-pyrido[2,3-d]pyrimidin-4-one is CCC[C@H](C)N1CN(c2c(F)cccc2Cl)C(=O)c2cc(F)c(-n3nc(COCc4ccccc4)n(CC)c3=O)nc21.

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-[(2S)-pentan-2-yl]-2H-pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is HSROAJOQIHXMJL-IBGZPJMESA-N. The full InChI is InChI=1S/C30H31ClF2N6O3/c1-4-10-19(3)37-18-38(26-22(31)13-9-14-23(26)32)29(40)21-15-24(33)28(34-27(21)37)39-30(41)36(5-2)25(35-39)17-42-16-20-11-7-6-8-12-20/h6-9,11-15,19H,4-5,10,16-18H2,1-3H3/t19-/m0/s1.

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-[(2S)-pentan-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-[(2S)-pentan-2-yl]-2H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 597.07 g/mol, XLogP of 5.71, 10 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-[(2S)-pentan-2-yl]-2H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155046688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).