N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

C28H24F4N4O4 — CID 165436685

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C28H24F4N4O4/c1-26(38,13-35-25(37)17-10-16-4-3-9-34-22(16)20(11-17)39-2)21-12-19-24(40-14-27(19,33)28(30,31)32)23(36-21)15-5-7-18(29)8-6-15/h3-12,38H,13-14,33H2,1-2H3,(H,35,37)/t26-,27-/m0/s1
InChIKeyIZOXNYFEMSERMI-SVBPBHIXSA-N
MW556.52 g/mol
LogP4.19
Rot. Bonds6

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 165436685) has the molecular formula C28H24F4N4O4 and a molecular weight of 556.52 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
PubChem CID165436685
Molecular FormulaC28H24F4N4O4
Molecular Weight556.52 g/mol
Exact Mass556.17
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C28H24F4N4O4/c1-26(38,13-35-25(37)17-10-16-4-3-9-34-22(16)20(11-17)39-2)21-12-19-24(40-14-27(19,33)28(30,31)32)23(36-21)15-5-7-18(29)8-6-15/h3-12,38H,13-14,33H2,1-2H3,(H,35,37)/t26-,27-/m0/s1
InChIKeyIZOXNYFEMSERMI-SVBPBHIXSA-N
XLogP4.19
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (CID 165436685) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)cc2cccnc12.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The InChIKey is IZOXNYFEMSERMI-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H24F4N4O4/c1-26(38,13-35-25(37)17-10-16-4-3-9-34-22(16)20(11-17)39-2)21-12-19-24(40-14-27(19,33)28(30,31)32)23(36-21)15-5-7-18(29)8-6-15/h3-12,38H,13-14,33H2,1-2H3,(H,35,37)/t26-,27-/m0/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 556.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 165436685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).