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

C34H34F4N4O6S — CID 165436707

IUPACN-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
SMILESCC(C)(C)S(=O)(=O)N[C@@]1(C(F)(F)F)COc2c1cc([C@@](C)(O)CNC(=O)c1cc(OC3CC3)c3ncccc3c1)nc2-c1ccc(F)cc1
InChIInChI=1S/C34H34F4N4O6S/c1-31(2,3)49(45,46)42-33(34(36,37)38)18-47-29-24(33)16-26(41-28(29)19-7-9-22(35)10-8-19)32(4,44)17-40-30(43)21-14-20-6-5-13-39-27(20)25(15-21)48-23-11-12-23/h5-10,13-16,23,42,44H,11-12,17-18H2,1-4H3,(H,40,43)/t32-,33-/m0/s1
InChIKeyXNZBWIMCJGRWGH-LQJZCPKCSA-N
MW702.73 g/mol
LogP5.48
Rot. Bonds9

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

N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide (PubChem CID 165436707) has the molecular formula C34H34F4N4O6S and a molecular weight of 702.73 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
PubChem CID165436707
Molecular FormulaC34H34F4N4O6S
Molecular Weight702.73 g/mol
Exact Mass702.21
IUPAC NameN-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
SMILESCC(C)(C)S(=O)(=O)N[C@@]1(C(F)(F)F)COc2c1cc([C@@](C)(O)CNC(=O)c1cc(OC3CC3)c3ncccc3c1)nc2-c1ccc(F)cc1
InChIInChI=1S/C34H34F4N4O6S/c1-31(2,3)49(45,46)42-33(34(36,37)38)18-47-29-24(33)16-26(41-28(29)19-7-9-22(35)10-8-19)32(4,44)17-40-30(43)21-14-20-6-5-13-39-27(20)25(15-21)48-23-11-12-23/h5-10,13-16,23,42,44H,11-12,17-18H2,1-4H3,(H,40,43)/t32-,33-/m0/s1
InChIKeyXNZBWIMCJGRWGH-LQJZCPKCSA-N
XLogP5.48
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.73
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide (CID 165436707) is N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide is CC(C)(C)S(=O)(=O)N[C@@]1(C(F)(F)F)COc2c1cc([C@@](C)(O)CNC(=O)c1cc(OC3CC3)c3ncccc3c1)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The InChIKey is XNZBWIMCJGRWGH-LQJZCPKCSA-N. The full InChI is InChI=1S/C34H34F4N4O6S/c1-31(2,3)49(45,46)42-33(34(36,37)38)18-47-29-24(33)16-26(41-28(29)19-7-9-22(35)10-8-19)32(4,44)17-40-30(43)21-14-20-6-5-13-39-27(20)25(15-21)48-23-11-12-23/h5-10,13-16,23,42,44H,11-12,17-18H2,1-4H3,(H,40,43)/t32-,33-/m0/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide has a molecular weight of 702.73 g/mol, XLogP of 5.48, 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-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide is sourced from PubChem (CID 165436707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).