3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile

C30H26F3N7O — CID 119099010

IUPAC3-[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)c4cccc(C#N)c4)CC3)nc2)c1
InChIInChI=1S/C30H26F3N7O/c1-19-13-25(38-28(14-19)39-27-16-23(7-10-35-27)30(31,32)33)22-5-6-26(36-18-22)37-24-8-11-40(12-9-24)29(41)21-4-2-3-20(15-21)17-34/h2-7,10,13-16,18,24H,8-9,11-12H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyAFCKULPLKQRQAM-UHFFFAOYSA-N
MW557.58 g/mol
LogP6.20
Rot. Bonds6

About 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile

3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile (PubChem CID 119099010) has the molecular formula C30H26F3N7O and a molecular weight of 557.58 g/mol. Its IUPAC name is 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile
PubChem CID119099010
Molecular FormulaC30H26F3N7O
Molecular Weight557.58 g/mol
Exact Mass557.22
IUPAC Name3-[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)c4cccc(C#N)c4)CC3)nc2)c1
InChIInChI=1S/C30H26F3N7O/c1-19-13-25(38-28(14-19)39-27-16-23(7-10-35-27)30(31,32)33)22-5-6-26(36-18-22)37-24-8-11-40(12-9-24)29(41)21-4-2-3-20(15-21)17-34/h2-7,10,13-16,18,24H,8-9,11-12H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyAFCKULPLKQRQAM-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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile (CID 119099010) is 3-[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 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[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)c4cccc(C#N)c4)CC3)nc2)c1.
What is the InChIKey of 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
The InChIKey is AFCKULPLKQRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O/c1-19-13-25(38-28(14-19)39-27-16-23(7-10-35-27)30(31,32)33)22-5-6-26(36-18-22)37-24-8-11-40(12-9-24)29(41)21-4-2-3-20(15-21)17-34/h2-7,10,13-16,18,24H,8-9,11-12H2,1H3,(H,36,37)(H,35,38,39).
What are the key properties of 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
3-[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 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 119099010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).