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

C32H28F3N7O — CID 119098949

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-2-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5ccccc5n4)CC3)nc2)c1
InChIInChI=1S/C32H28F3N7O/c1-20-16-27(40-30(17-20)41-29-18-23(10-13-36-29)32(33,34)35)22-7-9-28(37-19-22)38-24-11-14-42(15-12-24)31(43)26-8-6-21-4-2-3-5-25(21)39-26/h2-10,13,16-19,24H,11-12,14-15H2,1H3,(H,37,38)(H,36,40,41)
InChIKeyYKYNZZMFFVRQAD-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-2-ylmethanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-2-ylmethanone (PubChem CID 119098949) 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-2-ylmethanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-2-ylmethanone
PubChem CID119098949
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-2-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5ccccc5n4)CC3)nc2)c1
InChIInChI=1S/C32H28F3N7O/c1-20-16-27(40-30(17-20)41-29-18-23(10-13-36-29)32(33,34)35)22-7-9-28(37-19-22)38-24-11-14-42(15-12-24)31(43)26-8-6-21-4-2-3-5-25(21)39-26/h2-10,13,16-19,24H,11-12,14-15H2,1H3,(H,37,38)(H,36,40,41)
InChIKeyYKYNZZMFFVRQAD-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-2-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
4-Azanyl-6-[[(1~{s})-1-(6-Fluoranyl-3-Phenyl-4-Piperazin-1-Ylcarbonyl-Quinolin-2-Yl)ethyl]amino]pyrimidine-5-Carbonitrile
CID 49872646
VX-984
CID 72188357
Piperazine, 1-((6-fluoro-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
CID 453391
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
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
(S)-2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-N-methyl-3-(pyridin-2-yl)quinoline-4-carboxamide
CID 59634686
(s)-2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-n-ethyl-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxamide
CID 59634709
3-amino-N-[4-(2-amino-6-methyl-4-pyridinyl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68163204
Piperazine, 1-((5-fluoro-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
CID 453218
[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 73355150
2-amino-8-fluoro-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 127025020

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-2-ylmethanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-2-ylmethanone (CID 119098949) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-2-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-2-ylmethanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-2-ylmethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5ccccc5n4)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-2-ylmethanone?
The InChIKey is YKYNZZMFFVRQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O/c1-20-16-27(40-30(17-20)41-29-18-23(10-13-36-29)32(33,34)35)22-7-9-28(37-19-22)38-24-11-14-42(15-12-24)31(43)26-8-6-21-4-2-3-5-25(21)39-26/h2-10,13,16-19,24H,11-12,14-15H2,1H3,(H,37,38)(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-2-ylmethanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-2-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-2-ylmethanone is sourced from PubChem (CID 119098949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).