2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide

C29H25F5N4O5 — CID 156872976

About 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide

2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide (PubChem CID 156872976) has the molecular formula C29H25F5N4O5 and a molecular weight of 604.53 g/mol. Its IUPAC name is 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide.

Molecular Properties

• Compound Name: 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide
• PubChem CID: 156872976
• Molecular Formula: C29H25F5N4O5
• Molecular Weight: 604.53 g/mol
• Exact Mass: 604.17
• IUPAC Name: 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide
• SMILES: COc1ncc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OCC4(C)CF)C(F)(F)F)cc(OC)c2n1
• InChI: InChI=1S/C29H25F5N4O5/c1-27(12-30)14-43-24-19(27)10-21(37-23(24)15-4-6-18(31)7-5-15)28(40,29(32,33)34)13-36-25(39)16-8-17-11-35-26(42-3)38-22(17)20(9-16)41-2/h4-11,40H,12-14H2,1-3H3,(H,36,39)/t27?,28-/m0/s1
• InChIKey: VGEHEYIZZADQBH-CPRJBALCSA-N
• XLogP: 4.65
• TPSA: 115.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.53
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide?

The IUPAC name of 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide (CID 156872976) is 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide.

What is the SMILES notation for 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide?

The canonical SMILES for 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide is COc1ncc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OCC4(C)CF)C(F)(F)F)cc(OC)c2n1.

What is the InChIKey of 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide?

The InChIKey is VGEHEYIZZADQBH-CPRJBALCSA-N. The full InChI is InChI=1S/C29H25F5N4O5/c1-27(12-30)14-43-24-19(27)10-21(37-23(24)15-4-6-18(31)7-5-15)28(40,29(32,33)34)13-36-25(39)16-8-17-11-35-26(42-3)38-22(17)20(9-16)41-2/h4-11,40H,12-14H2,1-3H3,(H,36,39)/t27?,28-/m0/s1.

What are the key properties of 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide?

2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide has a molecular weight of 604.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide is sourced from PubChem (CID 156872976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).