N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide

C22H19F2N5O2S — CID 5481920

IUPACN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2cccnc2)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O2S/c1-14(28-21(30)20-7-6-19(32-20)15-3-2-8-25-10-15)22(31,11-29-13-26-12-27-29)17-5-4-16(23)9-18(17)24/h2-10,12-14,31H,11H2,1H3,(H,28,30)/t14-,22-/m1/s1
InChIKeyVZMXHXZHLBWXSI-JLCFBVMHSA-N
MW455.49 g/mol
LogP3.39
Rot. Bonds7

About N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide (PubChem CID 5481920) has the molecular formula C22H19F2N5O2S and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
PubChem CID5481920
Molecular FormulaC22H19F2N5O2S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC NameN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2cccnc2)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O2S/c1-14(28-21(30)20-7-6-19(32-20)15-3-2-8-25-10-15)22(31,11-29-13-26-12-27-29)17-5-4-16(23)9-18(17)24/h2-10,12-14,31H,11H2,1H3,(H,28,30)/t14-,22-/m1/s1
InChIKeyVZMXHXZHLBWXSI-JLCFBVMHSA-N
XLogP3.39
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 169552624
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]thiophene-2-carboxamide
CID 169552628
2-Thiophenecarboxamide, N-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-
CID 5480558
N-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-2-(4-fluorophenyl)-4-methyl-thiazole-5-carboxamide
CID 5481909
N-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-methyl-2-phenyl-thiazole-5-carboxamide
CID 5481911
(1R,2R)-2-(4-Carbamoylphenyl)-N-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-methylthiazole-5-carboxamide
CID 5481912
5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-4-yl-6H-thieno[2,3-c]pyrrol-4-one
CID 122189810
5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyridin-3-yl-6H-thieno[2,3-c]pyrrol-4-one
CID 122189811
5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-pyrimidin-5-yl-6H-thieno[2,3-c]pyrrol-4-one
CID 122189812
5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one
CID 122189814
5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one
CID 122189815
5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one
CID 122189816

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide (CID 5481920) is N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(-c2cccnc2)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is VZMXHXZHLBWXSI-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H19F2N5O2S/c1-14(28-21(30)20-7-6-19(32-20)15-3-2-8-25-10-15)22(31,11-29-13-26-12-27-29)17-5-4-16(23)9-18(17)24/h2-10,12-14,31H,11H2,1H3,(H,28,30)/t14-,22-/m1/s1.
What are the key properties of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide?
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 5481920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).