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

C28H21F7N4O4 — CID 165436705

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C(F)(F)F)cnc12
InChIInChI=1S/C28H21F7N4O4/c1-42-19-4-2-3-15-9-16(11-37-21(15)19)24(40)38-12-26(41,28(33,34)35)20-10-18-23(43-13-25(18,36)27(30,31)32)22(39-20)14-5-7-17(29)8-6-14/h2-11,41H,12-13,36H2,1H3,(H,38,40)/t25-,26-/m0/s1
InChIKeyLYJNNVOKEKIYTJ-UIOOFZCWSA-N
MW610.49 g/mol
LogP4.73
Rot. Bonds6

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

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide (PubChem CID 165436705) has the molecular formula C28H21F7N4O4 and a molecular weight of 610.49 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]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide
PubChem CID165436705
Molecular FormulaC28H21F7N4O4
Molecular Weight610.49 g/mol
Exact Mass610.15
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C(F)(F)F)cnc12
InChIInChI=1S/C28H21F7N4O4/c1-42-19-4-2-3-15-9-16(11-37-21(15)19)24(40)38-12-26(41,28(33,34)35)20-10-18-23(43-13-25(18,36)27(30,31)32)22(39-20)14-5-7-17(29)8-6-14/h2-11,41H,12-13,36H2,1H3,(H,38,40)/t25-,26-/m0/s1
InChIKeyLYJNNVOKEKIYTJ-UIOOFZCWSA-N
XLogP4.73
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.49
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide (CID 165436705) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-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]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide is COc1cccc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C(F)(F)F)cnc12.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide?
The InChIKey is LYJNNVOKEKIYTJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H21F7N4O4/c1-42-19-4-2-3-15-9-16(11-37-21(15)19)24(40)38-12-26(41,28(33,34)35)20-10-18-23(43-13-25(18,36)27(30,31)32)22(39-20)14-5-7-17(29)8-6-14/h2-11,41H,12-13,36H2,1H3,(H,38,40)/t25-,26-/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]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide has a molecular weight of 610.49 g/mol, XLogP of 4.73, 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]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 165436705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).