3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile

C31H28F3N7O — CID 119099007

IUPAC3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc(C#N)c4)CC3)nc2)c1
InChIInChI=1S/C31H28F3N7O/c1-20-13-26(39-29(14-20)40-28-17-24(7-10-36-28)31(32,33)34)23-5-6-27(37-19-23)38-25-8-11-41(12-9-25)30(42)16-21-3-2-4-22(15-21)18-35/h2-7,10,13-15,17,19,25H,8-9,11-12,16H2,1H3,(H,37,38)(H,36,39,40)
InChIKeyJWCRAUUTFRENMV-UHFFFAOYSA-N
MW571.61 g/mol
LogP6.13
Rot. Bonds7

About 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile

3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 119099007) has the molecular formula C31H28F3N7O and a molecular weight of 571.61 g/mol. Its IUPAC name is 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID119099007
Molecular FormulaC31H28F3N7O
Molecular Weight571.61 g/mol
Exact Mass571.23
IUPAC Name3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc(C#N)c4)CC3)nc2)c1
InChIInChI=1S/C31H28F3N7O/c1-20-13-26(39-29(14-20)40-28-17-24(7-10-36-28)31(32,33)34)23-5-6-27(37-19-23)38-25-8-11-41(12-9-25)30(42)16-21-3-2-4-22(15-21)18-35/h2-7,10,13-15,17,19,25H,8-9,11-12,16H2,1H3,(H,37,38)(H,36,39,40)
InChIKeyJWCRAUUTFRENMV-UHFFFAOYSA-N
XLogP6.13
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile (CID 119099007) is 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc(C#N)c4)CC3)nc2)c1.
What is the InChIKey of 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is JWCRAUUTFRENMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O/c1-20-13-26(39-29(14-20)40-28-17-24(7-10-36-28)31(32,33)34)23-5-6-27(37-19-23)38-25-8-11-41(12-9-25)30(42)16-21-3-2-4-22(15-21)18-35/h2-7,10,13-15,17,19,25H,8-9,11-12,16H2,1H3,(H,37,38)(H,36,39,40).
What are the key properties of 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile?
3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 571.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 119099007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).