(2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide

C21H15F3N6O2 — CID 162656630

IUPAC(2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(-c2ccccc2)c(C#N)n1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N6O2/c1-20(32,12-30-11-15(17(8-25)29-30)13-5-3-2-4-6-13)19(31)28-14-7-16(21(22,23)24)18(9-26)27-10-14/h2-7,10-11,32H,12H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyPEHNMVHNHLVZFJ-FQEVSTJZSA-N
MW440.39 g/mol
LogP3.10
Rot. Bonds5

About (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide

(2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide (PubChem CID 162656630) has the molecular formula C21H15F3N6O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
PubChem CID162656630
Molecular FormulaC21H15F3N6O2
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC Name(2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(-c2ccccc2)c(C#N)n1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N6O2/c1-20(32,12-30-11-15(17(8-25)29-30)13-5-3-2-4-6-13)19(31)28-14-7-16(21(22,23)24)18(9-26)27-10-14/h2-7,10-11,32H,12H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyPEHNMVHNHLVZFJ-FQEVSTJZSA-N
XLogP3.10
TPSA127.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide (CID 162656630) is (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1cc(-c2ccccc2)c(C#N)n1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is PEHNMVHNHLVZFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F3N6O2/c1-20(32,12-30-11-15(17(8-25)29-30)13-5-3-2-4-6-13)19(31)28-14-7-16(21(22,23)24)18(9-26)27-10-14/h2-7,10-11,32H,12H2,1H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
(2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 440.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-cyano-4-phenylpyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 162656630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).