2-(hydroxymethyl)-8-methoxy-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 156872900

About 2-(hydroxymethyl)-8-methoxy-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-(hydroxymethyl)-8-methoxy-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 156872900) has the molecular formula C₂₉H₂₅F₅N₄O₅ and a molecular weight of 604.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-8-methoxy-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-(hydroxymethyl)-8-methoxy-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: 156872900
• Molecular Formula: C₂₉H₂₅F₅N₄O₅
• Molecular Weight: 604.53 g/mol
• Exact Mass: 604.17
• IUPAC Name: 2-(hydroxymethyl)-8-methoxy-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: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)CF)C(F)(F)F)cc2cnc(CO)nc12
• InChI: InChI=1S/C29H25F5N4O5/c1-27(12-30)14-43-25-19(27)9-21(37-24(25)15-3-5-18(31)6-4-15)28(41,29(32,33)34)13-36-26(40)16-7-17-10-35-22(11-39)38-23(17)20(8-16)42-2/h3-10,39,41H,11-14H2,1-2H3,(H,36,40)/t27?,28-/m0/s1
• InChIKey: VUALZKFZYGNWLO-CPRJBALCSA-N
• XLogP: 4.13
• TPSA: 126.69 Ų
• H-Bond Donors: 3
• 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	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-8-methoxy-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-(hydroxymethyl)-8-methoxy-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 156872900) is 2-(hydroxymethyl)-8-methoxy-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-(hydroxymethyl)-8-methoxy-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-(hydroxymethyl)-8-methoxy-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 COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)CF)C(F)(F)F)cc2cnc(CO)nc12.

What is the InChIKey of 2-(hydroxymethyl)-8-methoxy-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 VUALZKFZYGNWLO-CPRJBALCSA-N. The full InChI is InChI=1S/C29H25F5N4O5/c1-27(12-30)14-43-25-19(27)9-21(37-24(25)15-3-5-18(31)6-4-15)28(41,29(32,33)34)13-36-26(40)16-7-17-10-35-22(11-39)38-23(17)20(8-16)42-2/h3-10,39,41H,11-14H2,1-2H3,(H,36,40)/t27?,28-/m0/s1.

What are the key properties of 2-(hydroxymethyl)-8-methoxy-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-(hydroxymethyl)-8-methoxy-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 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-8-methoxy-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 156872900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156872900 — identifiers, structure, computed properties (public domain)

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