2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile

C30H26F3N7O — CID 119099037

IUPAC2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4C#N)CC3)nc2)c1
InChIInChI=1S/C30H26F3N7O/c1-19-14-25(38-28(15-19)39-27-16-22(8-11-35-27)30(31,32)33)21-6-7-26(36-18-21)37-23-9-12-40(13-10-23)29(41)24-5-3-2-4-20(24)17-34/h2-8,11,14-16,18,23H,9-10,12-13H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyFIEKTKCWMYSRGU-UHFFFAOYSA-N
MW557.58 g/mol
LogP6.20
Rot. Bonds6

About 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile

2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile (PubChem CID 119099037) has the molecular formula C30H26F3N7O and a molecular weight of 557.58 g/mol. Its IUPAC name is 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile
PubChem CID119099037
Molecular FormulaC30H26F3N7O
Molecular Weight557.58 g/mol
Exact Mass557.22
IUPAC Name2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4C#N)CC3)nc2)c1
InChIInChI=1S/C30H26F3N7O/c1-19-14-25(38-28(15-19)39-27-16-22(8-11-35-27)30(31,32)33)21-6-7-26(36-18-21)37-23-9-12-40(13-10-23)29(41)24-5-3-2-4-20(24)17-34/h2-8,11,14-16,18,23H,9-10,12-13H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyFIEKTKCWMYSRGU-UHFFFAOYSA-N
XLogP6.20
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

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4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
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US10251893, Cpd 51
CID 46926891
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CID 44520968
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile (CID 119099037) is 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4C#N)CC3)nc2)c1.
What is the InChIKey of 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
The InChIKey is FIEKTKCWMYSRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O/c1-19-14-25(38-28(15-19)39-27-16-22(8-11-35-27)30(31,32)33)21-6-7-26(36-18-21)37-23-9-12-40(13-10-23)29(41)24-5-3-2-4-20(24)17-34/h2-8,11,14-16,18,23H,9-10,12-13H2,1H3,(H,36,37)(H,35,38,39).
What are the key properties of 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile has a molecular weight of 557.58 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 119099037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).