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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,8-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
SMILESCOc1ncc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OCC4(C)CF)C(F)(F)F)cc(OC)c2n1
InChIInChI=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
InChIKeyVGEHEYIZZADQBH-CPRJBALCSA-N
MW604.53 g/mol
LogP4.65
Rot. Bonds8

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 Name2,8-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 CID156872976
Molecular FormulaC29H25F5N4O5
Molecular Weight604.53 g/mol
Exact Mass604.17
IUPAC Name2,8-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
SMILESCOc1ncc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OCC4(C)CF)C(F)(F)F)cc(OC)c2n1
InChIInChI=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
InChIKeyVGEHEYIZZADQBH-CPRJBALCSA-N
XLogP4.65
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).

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