3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile

C22H24F3N7O — CID 86342447

IUPAC3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C22H24F3N7O/c23-22(24,25)16-4-8-27-18(13-16)29-19-14-17(28-21(30-19)32-9-1-2-10-32)15-5-11-31(12-6-15)20(33)3-7-26/h4,8,13-15H,1-3,5-6,9-12H2,(H,27,28,29,30)
InChIKeyOYQLYPMMQQKKGH-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.85
Rot. Bonds5

About 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile

3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile (PubChem CID 86342447) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile
PubChem CID86342447
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C22H24F3N7O/c23-22(24,25)16-4-8-27-18(13-16)29-19-14-17(28-21(30-19)32-9-1-2-10-32)15-5-11-31(12-6-15)20(33)3-7-26/h4,8,13-15H,1-3,5-6,9-12H2,(H,27,28,29,30)
InChIKeyOYQLYPMMQQKKGH-UHFFFAOYSA-N
XLogP3.85
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile (CID 86342447) is 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3)n2)CC1.
What is the InChIKey of 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile?
The InChIKey is OYQLYPMMQQKKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c23-22(24,25)16-4-8-27-18(13-16)29-19-14-17(28-21(30-19)32-9-1-2-10-32)15-5-11-31(12-6-15)20(33)3-7-26/h4,8,13-15H,1-3,5-6,9-12H2,(H,27,28,29,30).
What are the key properties of 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile?
3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile has a molecular weight of 459.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-[2-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 86342447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).