N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide

C22H27F2N5O2 — CID 163582497

IUPACN-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide
SMILESCCCCN(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN)cc(C#N)n1
InChIInChI=1S/C22H27F2N5O2/c1-3-4-5-29(2)21-10-15(9-18(12-25)27-21)22(31)28-19(20(30)13-26)8-14-6-16(23)11-17(24)7-14/h6-7,9-11,19-20,30H,3-5,8,13,26H2,1-2H3,(H,28,31)/t19-,20+/m0/s1
InChIKeyGISIRCHDRMGWMH-VQTJNVASSA-N
MW431.49 g/mol
LogP2.13
Rot. Bonds10

About N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide

N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide (PubChem CID 163582497) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide
PubChem CID163582497
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC NameN-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide
SMILESCCCCN(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN)cc(C#N)n1
InChIInChI=1S/C22H27F2N5O2/c1-3-4-5-29(2)21-10-15(9-18(12-25)27-21)22(31)28-19(20(30)13-26)8-14-6-16(23)11-17(24)7-14/h6-7,9-11,19-20,30H,3-5,8,13,26H2,1-2H3,(H,28,31)/t19-,20+/m0/s1
InChIKeyGISIRCHDRMGWMH-VQTJNVASSA-N
XLogP2.13
TPSA115.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide
CID 68610143
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
CID 58715335
1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 23398953
1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10302544
butan-2-yl N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 151604845
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxybutan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609117
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10279916
3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride
CID 21085738
3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 21084915
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608684

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide (CID 163582497) is N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide is CCCCN(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN)cc(C#N)n1.
What is the InChIKey of N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide?
The InChIKey is GISIRCHDRMGWMH-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-3-4-5-29(2)21-10-15(9-18(12-25)27-21)22(31)28-19(20(30)13-26)8-14-6-16(23)11-17(24)7-14/h6-7,9-11,19-20,30H,3-5,8,13,26H2,1-2H3,(H,28,31)/t19-,20+/m0/s1.
What are the key properties of N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide?
N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide is sourced from PubChem (CID 163582497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).