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

C30H29F3N6O3S — CID 119098971

IUPAC(3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)nc2)c1
InChIInChI=1S/C30H29F3N6O3S/c1-19-14-25(37-28(15-19)38-27-17-22(8-11-34-27)30(31,32)33)21-6-7-26(35-18-21)36-23-9-12-39(13-10-23)29(40)20-4-3-5-24(16-20)43(2,41)42/h3-8,11,14-18,23H,9-10,12-13H2,1-2H3,(H,35,36)(H,34,37,38)
InChIKeyCHXONASSSUKHMM-UHFFFAOYSA-N
MW610.66 g/mol
LogP5.73
Rot. Bonds7

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

(3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098971) has the molecular formula C30H29F3N6O3S and a molecular weight of 610.66 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098971
Molecular FormulaC30H29F3N6O3S
Molecular Weight610.66 g/mol
Exact Mass610.20
IUPAC Name(3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)nc2)c1
InChIInChI=1S/C30H29F3N6O3S/c1-19-14-25(37-28(15-19)38-27-17-22(8-11-34-27)30(31,32)33)21-6-7-26(35-18-21)36-23-9-12-39(13-10-23)29(40)20-4-3-5-24(16-20)43(2,41)42/h3-8,11,14-18,23H,9-10,12-13H2,1-2H3,(H,35,36)(H,34,37,38)
InChIKeyCHXONASSSUKHMM-UHFFFAOYSA-N
XLogP5.73
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

CCR6 inhibitor 1
CID 134817249
US10981893, Example 28
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US10450297, Example 77
CID 57584800
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 58072901
N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 90442628
4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118046165
4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118046360
4-[3-amino-6-(cyclohexen-1-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118046362
N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 3602790
5-[4-[4-[[5-(Trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide
CID 145985766
US10450297, Example 229
CID 57584506
US10450297, Example 139
CID 57584573

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098971) is (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)nc2)c1.
What is the InChIKey of (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is CHXONASSSUKHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3S/c1-19-14-25(37-28(15-19)38-27-17-22(8-11-34-27)30(31,32)33)21-6-7-26(35-18-21)36-23-9-12-39(13-10-23)29(40)20-4-3-5-24(16-20)43(2,41)42/h3-8,11,14-18,23H,9-10,12-13H2,1-2H3,(H,35,36)(H,34,37,38).
What are the key properties of (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 610.66 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).