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

C33H41BrF3N5O5S — CID 70235639

IUPACN-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cccc(Br)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(C)CC2CC2)n1
InChIInChI=1S/C33H41BrF3N5O5S/c1-21(2)48(45,46)42(4)31-15-24(14-30(40-31)41(3)19-22-11-12-22)32(44)39-28(20-47-27-10-6-9-26(34)16-27)29(43)18-38-17-23-7-5-8-25(13-23)33(35,36)37/h5-10,13-16,21-22,28-29,38,43H,11-12,17-20H2,1-4H3,(H,39,44)/t28-,29+/m0/s1
InChIKeyQTMLIOZFUBALTK-URLMMPGGSA-N
MW756.69 g/mol
LogP5.21
Rot. Bonds16

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

N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 70235639) has the molecular formula C33H41BrF3N5O5S and a molecular weight of 756.69 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID70235639
Molecular FormulaC33H41BrF3N5O5S
Molecular Weight756.69 g/mol
Exact Mass755.20
IUPAC NameN-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cccc(Br)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(C)CC2CC2)n1
InChIInChI=1S/C33H41BrF3N5O5S/c1-21(2)48(45,46)42(4)31-15-24(14-30(40-31)41(3)19-22-11-12-22)32(44)39-28(20-47-27-10-6-9-26(34)16-27)29(43)18-38-17-23-7-5-8-25(13-23)33(35,36)37/h5-10,13-16,21-22,28-29,38,43H,11-12,17-20H2,1-4H3,(H,39,44)/t28-,29+/m0/s1
InChIKeyQTMLIOZFUBALTK-URLMMPGGSA-N
XLogP5.21
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.69
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 91172704
3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 70235238
1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 70235614
N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide
CID 68611038
N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
CID 70346863
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70214483
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
CID 123471860
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide
CID 85143246
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 46927553
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68611631
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 68609723
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68672455

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70235639) is N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cccc(Br)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(C)CC2CC2)n1.
What is the InChIKey of N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is QTMLIOZFUBALTK-URLMMPGGSA-N. The full InChI is InChI=1S/C33H41BrF3N5O5S/c1-21(2)48(45,46)42(4)31-15-24(14-30(40-31)41(3)19-22-11-12-22)32(44)39-28(20-47-27-10-6-9-26(34)16-27)29(43)18-38-17-23-7-5-8-25(13-23)33(35,36)37/h5-10,13-16,21-22,28-29,38,43H,11-12,17-20H2,1-4H3,(H,39,44)/t28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 756.69 g/mol, XLogP of 5.21, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 70235639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).