2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone

C22H19F4N7O — CID 158694139

IUPAC2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone
SMILESCn1ncc(-c2cccc(C(F)(F)F)n2)c1C(=O)Cc1ccn2nc(N3CC[C@H](F)C3)nc2c1
InChIInChI=1S/C22H19F4N7O/c1-31-20(15(11-27-31)16-3-2-4-18(28-16)22(24,25)26)17(34)9-13-5-8-33-19(10-13)29-21(30-33)32-7-6-14(23)12-32/h2-5,8,10-11,14H,6-7,9,12H2,1H3/t14-/m0/s1
InChIKeyVRIYBTINLOAESD-AWEZNQCLSA-N
MW473.43 g/mol
LogP3.52
Rot. Bonds5

About 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone

2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone (PubChem CID 158694139) has the molecular formula C22H19F4N7O and a molecular weight of 473.43 g/mol. Its IUPAC name is 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone
PubChem CID158694139
Molecular FormulaC22H19F4N7O
Molecular Weight473.43 g/mol
Exact Mass473.16
IUPAC Name2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone
SMILESCn1ncc(-c2cccc(C(F)(F)F)n2)c1C(=O)Cc1ccn2nc(N3CC[C@H](F)C3)nc2c1
InChIInChI=1S/C22H19F4N7O/c1-31-20(15(11-27-31)16-3-2-4-18(28-16)22(24,25)26)17(34)9-13-5-8-33-19(10-13)29-21(30-33)32-7-6-14(23)12-32/h2-5,8,10-11,14H,6-7,9,12H2,1H3/t14-/m0/s1
InChIKeyVRIYBTINLOAESD-AWEZNQCLSA-N
XLogP3.52
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone?
The IUPAC name of 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone (CID 158694139) is 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone.
What is the SMILES notation for 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone?
The canonical SMILES for 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone is Cn1ncc(-c2cccc(C(F)(F)F)n2)c1C(=O)Cc1ccn2nc(N3CC[C@H](F)C3)nc2c1.
What is the InChIKey of 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone?
The InChIKey is VRIYBTINLOAESD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19F4N7O/c1-31-20(15(11-27-31)16-3-2-4-18(28-16)22(24,25)26)17(34)9-13-5-8-33-19(10-13)29-21(30-33)32-7-6-14(23)12-32/h2-5,8,10-11,14H,6-7,9,12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone?
2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone has a molecular weight of 473.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone is sourced from PubChem (CID 158694139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).