N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

C36H43F3N6O5S — CID 70232793

IUPACN-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2ccc3ncccc3c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C36H43F3N6O5S/c1-22(2)51(48,49)45(4)34-17-26(16-33(44-34)42-19-27-13-23(27)3)35(47)43-31(21-50-29-10-11-30-25(15-29)8-6-12-41-30)32(46)20-40-18-24-7-5-9-28(14-24)36(37,38)39/h5-12,14-17,22-23,27,31-32,40,46H,13,18-21H2,1-4H3,(H,42,44)(H,43,47)/t23-,27+,31-,32+/m0/s1
InChIKeyBDNHBRCPCVCLHQ-UVKDCVBQSA-N
MW728.84 g/mol
LogP5.22
Rot. Bonds16

About N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 70232793) has the molecular formula C36H43F3N6O5S and a molecular weight of 728.84 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID70232793
Molecular FormulaC36H43F3N6O5S
Molecular Weight728.84 g/mol
Exact Mass728.30
IUPAC NameN-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2ccc3ncccc3c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C36H43F3N6O5S/c1-22(2)51(48,49)45(4)34-17-26(16-33(44-34)42-19-27-13-23(27)3)35(47)43-31(21-50-29-10-11-30-25(15-29)8-6-12-41-30)32(46)20-40-18-24-7-5-9-28(14-24)36(37,38)39/h5-12,14-17,22-23,27,31-32,40,46H,13,18-21H2,1-4H3,(H,42,44)(H,43,47)/t23-,27+,31-,32+/m0/s1
InChIKeyBDNHBRCPCVCLHQ-UVKDCVBQSA-N
XLogP5.22
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70232793) is N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2ccc3ncccc3c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(NC[C@H]2C[C@@H]2C)n1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is BDNHBRCPCVCLHQ-UVKDCVBQSA-N. The full InChI is InChI=1S/C36H43F3N6O5S/c1-22(2)51(48,49)45(4)34-17-26(16-33(44-34)42-19-27-13-23(27)3)35(47)43-31(21-50-29-10-11-30-25(15-29)8-6-12-41-30)32(46)20-40-18-24-7-5-9-28(14-24)36(37,38)39/h5-12,14-17,22-23,27,31-32,40,46H,13,18-21H2,1-4H3,(H,42,44)(H,43,47)/t23-,27+,31-,32+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 728.84 g/mol, XLogP of 5.22, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-quinolin-6-yloxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 70232793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).