2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile

C25H18F3N5O — CID 71189635

IUPAC2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile
SMILESCC(C#N)c1cccc(C(=O)Cc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1
InChIInChI=1S/C25H18F3N5O/c1-16(13-29)17-4-2-5-18(10-17)23(34)11-20-7-8-21(15-31-20)33-24(25(26,27)28)12-22(32-33)19-6-3-9-30-14-19/h2-10,12,14-16H,11H2,1H3
InChIKeyVLNJJVOZOFPLQJ-UHFFFAOYSA-N
MW461.45 g/mol
LogP5.40
Rot. Bonds6

About 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile

2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile (PubChem CID 71189635) has the molecular formula C25H18F3N5O and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile
PubChem CID71189635
Molecular FormulaC25H18F3N5O
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile
SMILESCC(C#N)c1cccc(C(=O)Cc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1
InChIInChI=1S/C25H18F3N5O/c1-16(13-29)17-4-2-5-18(10-17)23(34)11-20-7-8-21(15-31-20)33-24(25(26,27)28)12-22(32-33)19-6-3-9-30-14-19/h2-10,12,14-16H,11H2,1H3
InChIKeyVLNJJVOZOFPLQJ-UHFFFAOYSA-N
XLogP5.40
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile?
The IUPAC name of 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile (CID 71189635) is 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile.
What is the SMILES notation for 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile?
The canonical SMILES for 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile is CC(C#N)c1cccc(C(=O)Cc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.
What is the InChIKey of 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile?
The InChIKey is VLNJJVOZOFPLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O/c1-16(13-29)17-4-2-5-18(10-17)23(34)11-20-7-8-21(15-31-20)33-24(25(26,27)28)12-22(32-33)19-6-3-9-30-14-19/h2-10,12,14-16H,11H2,1H3.
What are the key properties of 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile?
2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile has a molecular weight of 461.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile is sourced from PubChem (CID 71189635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).