[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone

C32H28F3N7O — CID 119098970

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5cccnc45)CC3)nc2)c1
InChIInChI=1S/C32H28F3N7O/c1-20-16-26(40-29(17-20)41-28-18-23(9-13-36-28)32(33,34)35)22-7-8-27(38-19-22)39-24-10-14-42(15-11-24)31(43)25-6-2-4-21-5-3-12-37-30(21)25/h2-9,12-13,16-19,24H,10-11,14-15H2,1H3,(H,38,39)(H,36,40,41)
InChIKeyJRSTZDDTTUMWGK-UHFFFAOYSA-N
MW583.62 g/mol
LogP6.87
Rot. Bonds6

About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone (PubChem CID 119098970) has the molecular formula C32H28F3N7O and a molecular weight of 583.62 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
PubChem CID119098970
Molecular FormulaC32H28F3N7O
Molecular Weight583.62 g/mol
Exact Mass583.23
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5cccnc45)CC3)nc2)c1
InChIInChI=1S/C32H28F3N7O/c1-20-16-26(40-29(17-20)41-28-18-23(9-13-36-28)32(33,34)35)22-7-8-27(38-19-22)39-24-10-14-42(15-11-24)31(43)25-6-2-4-21-5-3-12-37-30(21)25/h2-9,12-13,16-19,24H,10-11,14-15H2,1H3,(H,38,39)(H,36,40,41)
InChIKeyJRSTZDDTTUMWGK-UHFFFAOYSA-N
XLogP6.87
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
VX-984
CID 72188357
N-(2-(pyrrolidin-1-yl)ethyl)-1-(3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-2,6-naphthyridin-1-yl)piperidine-4-carboxamide
CID 46901056
5-(2-chloroanilino)-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide
CID 57392126
B-Cell Immunosuppressant
CID 9797013
4-Amino-6-[1-[6-fluoro-4-(piperazine-1-carbonyl)-3-pyridin-2-ylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 49873242
[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone
CID 53249003
[4-(5-Ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone
CID 53249004
4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56663021
5-(3-chloroanilino)-N-cyclopropylbenzo[c][2,6]naphthyridine-7-carboxamide
CID 57393819
5-(3-chloroanilino)-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide
CID 57393887
N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]quinoline-2-carboxamide
CID 57873504

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone (CID 119098970) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5cccnc45)CC3)nc2)c1.
What is the InChIKey of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone?
The InChIKey is JRSTZDDTTUMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O/c1-20-16-26(40-29(17-20)41-28-18-23(9-13-36-28)32(33,34)35)22-7-8-27(38-19-22)39-24-10-14-42(15-11-24)31(43)25-6-2-4-21-5-3-12-37-30(21)25/h2-9,12-13,16-19,24H,10-11,14-15H2,1H3,(H,38,39)(H,36,40,41).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone has a molecular weight of 583.62 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone is sourced from PubChem (CID 119098970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).