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

C31H28F4N4O5 — CID 165436711

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
SMILESCOC[C@](O)(CNC(=O)c1cc(OC2CC2)c2ncccc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F
InChIInChI=1S/C31H28F4N4O5/c1-42-15-29(41,14-38-28(40)19-11-18-3-2-10-37-25(18)23(12-19)44-21-8-9-21)24-13-22-27(43-16-30(22,36)31(33,34)35)26(39-24)17-4-6-20(32)7-5-17/h2-7,10-13,21,41H,8-9,14-16,36H2,1H3,(H,38,40)/t29-,30+/m1/s1
InChIKeyVSKJKKWAZDVYLZ-IHLOFXLRSA-N
MW612.58 g/mol
LogP4.35
Rot. Bonds9

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

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide (PubChem CID 165436711) has the molecular formula C31H28F4N4O5 and a molecular weight of 612.58 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-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-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-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
PubChem CID165436711
Molecular FormulaC31H28F4N4O5
Molecular Weight612.58 g/mol
Exact Mass612.20
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
SMILESCOC[C@](O)(CNC(=O)c1cc(OC2CC2)c2ncccc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F
InChIInChI=1S/C31H28F4N4O5/c1-42-15-29(41,14-38-28(40)19-11-18-3-2-10-37-25(18)23(12-19)44-21-8-9-21)24-13-22-27(43-16-30(22,36)31(33,34)35)26(39-24)17-4-6-20(32)7-5-17/h2-7,10-13,21,41H,8-9,14-16,36H2,1H3,(H,38,40)/t29-,30+/m1/s1
InChIKeyVSKJKKWAZDVYLZ-IHLOFXLRSA-N
XLogP4.35
TPSA128.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.58
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-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-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-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-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide (CID 165436711) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-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-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-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-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide is COC[C@](O)(CNC(=O)c1cc(OC2CC2)c2ncccc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F.
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-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The InChIKey is VSKJKKWAZDVYLZ-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H28F4N4O5/c1-42-15-29(41,14-38-28(40)19-11-18-3-2-10-37-25(18)23(12-19)44-21-8-9-21)24-13-22-27(43-16-30(22,36)31(33,34)35)26(39-24)17-4-6-20(32)7-5-17/h2-7,10-13,21,41H,8-9,14-16,36H2,1H3,(H,38,40)/t29-,30+/m1/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-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide has a molecular weight of 612.58 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-hydroxy-3-methoxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide is sourced from PubChem (CID 165436711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).