(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide

C18H22FN7OS — CID 7989670

IUPAC(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2F)n1N
InChIInChI=1S/C18H22FN7OS/c1-4-11(2)26-15(9-10-21-26)22-17(27)12(3)28-18-24-23-16(25(18)20)13-7-5-6-8-14(13)19/h5-12H,4,20H2,1-3H3,(H,22,27)/t11-,12+/m1/s1
InChIKeyILQPDEHXESUWCM-NEPJUHHUSA-N
MW403.49 g/mol
LogP3.08
Rot. Bonds7

About (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide

(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide (PubChem CID 7989670) has the molecular formula C18H22FN7OS and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide
PubChem CID7989670
Molecular FormulaC18H22FN7OS
Molecular Weight403.49 g/mol
Exact Mass403.16
IUPAC Name(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2F)n1N
InChIInChI=1S/C18H22FN7OS/c1-4-11(2)26-15(9-10-21-26)22-17(27)12(3)28-18-24-23-16(25(18)20)13-7-5-6-8-14(13)19/h5-12H,4,20H2,1-3H3,(H,22,27)/t11-,12+/m1/s1
InChIKeyILQPDEHXESUWCM-NEPJUHHUSA-N
XLogP3.08
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690262
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylpropanamide
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CID 8845218
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
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(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168560
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 41208515
N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 8950847
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide (CID 7989670) is (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide is CC[C@@H](C)n1nccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2F)n1N.
What is the InChIKey of (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide?
The InChIKey is ILQPDEHXESUWCM-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H22FN7OS/c1-4-11(2)26-15(9-10-21-26)22-17(27)12(3)28-18-24-23-16(25(18)20)13-7-5-6-8-14(13)19/h5-12H,4,20H2,1-3H3,(H,22,27)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide?
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide has a molecular weight of 403.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 7989670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).