3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide

C23H20F3N5O2S — CID 10672607

IUPAC3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1sc(-c2ccc(F)cc2)cc1N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H20F3N5O2S/c1-13(23(33,10-31-12-28-11-29-31)17-7-6-16(25)8-18(17)26)30-22(32)21-19(27)9-20(34-21)14-2-4-15(24)5-3-14/h2-9,11-13,33H,10,27H2,1H3,(H,30,32)/t13-,23-/m1/s1
InChIKeyWWHRQNQSOHJONB-JCQPUDPBSA-N
MW487.51 g/mol
LogP3.71
Rot. Bonds7

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

3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide (PubChem CID 10672607) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide
PubChem CID10672607
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1sc(-c2ccc(F)cc2)cc1N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H20F3N5O2S/c1-13(23(33,10-31-12-28-11-29-31)17-7-6-16(25)8-18(17)26)30-22(32)21-19(27)9-20(34-21)14-2-4-15(24)5-3-14/h2-9,11-13,33H,10,27H2,1H3,(H,30,32)/t13-,23-/m1/s1
InChIKeyWWHRQNQSOHJONB-JCQPUDPBSA-N
XLogP3.71
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide with MolForge

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Related Compounds

2-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluorobenzamide
CID 10692655
5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 15723979
2-(4-cyanophenyl)-N-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 5480221
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 67557282
N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide
CID 67867855
2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide
CID 54454188
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide?
The IUPAC name of 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide (CID 10672607) is 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide is C[C@@H](NC(=O)c1sc(-c2ccc(F)cc2)cc1N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide?
The InChIKey is WWHRQNQSOHJONB-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c1-13(23(33,10-31-12-28-11-29-31)17-7-6-16(25)8-18(17)26)30-22(32)21-19(27)9-20(34-21)14-2-4-15(24)5-3-14/h2-9,11-13,33H,10,27H2,1H3,(H,30,32)/t13-,23-/m1/s1.
What are the key properties of 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide?
3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 10672607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).