2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C31H34F3N9O — CID 58563566

IUPAC2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC(N4CCN(C)CC4)CC3)c2)nn1
InChIInChI=1S/C31H34F3N9O/c1-21-29(13-22(17-37-21)14-30(44)27-16-24(3-6-36-27)31(32,33)34)43-20-28(38-39-43)23-15-26(19-35-18-23)41-7-4-25(5-8-41)42-11-9-40(2)10-12-42/h3,6,13,15-20,25H,4-5,7-12,14H2,1-2H3
InChIKeyBXTQYNKVAGEWHQ-UHFFFAOYSA-N
MW605.67 g/mol
LogP4.09
Rot. Bonds7

About 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563566) has the molecular formula C31H34F3N9O and a molecular weight of 605.67 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58563566
Molecular FormulaC31H34F3N9O
Molecular Weight605.67 g/mol
Exact Mass605.28
IUPAC Name2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC(N4CCN(C)CC4)CC3)c2)nn1
InChIInChI=1S/C31H34F3N9O/c1-21-29(13-22(17-37-21)14-30(44)27-16-24(3-6-36-27)31(32,33)34)43-20-28(38-39-43)23-15-26(19-35-18-23)41-7-4-25(5-8-41)42-11-9-40(2)10-12-42/h3,6,13,15-20,25H,4-5,7-12,14H2,1-2H3
InChIKeyBXTQYNKVAGEWHQ-UHFFFAOYSA-N
XLogP4.09
TPSA96.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548669
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-methyltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548917
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 91937614
US11597728, Example 122
CID 168058538
US11597728, Example 260
CID 168058615
US11597728, Example 318
CID 168058650
[6-[6-(Triazolo[1,5-a]pyridin-3-yl)pyridine-2-carbonyl]-2-pyridinyl]-[6-(triazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]methanone
CID 118707123
US12319655, Example 330
CID 170100795
US12319655, Example 318
CID 170100845
[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-fluorophenyl)methanone
CID 10218519
[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 10218808
[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-phenylmethanone
CID 10239744

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563566) is 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC(N4CCN(C)CC4)CC3)c2)nn1.
What is the InChIKey of 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is BXTQYNKVAGEWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O/c1-21-29(13-22(17-37-21)14-30(44)27-16-24(3-6-36-27)31(32,33)34)43-20-28(38-39-43)23-15-26(19-35-18-23)41-7-4-25(5-8-41)42-11-9-40(2)10-12-42/h3,6,13,15-20,25H,4-5,7-12,14H2,1-2H3.
What are the key properties of 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 605.67 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-5-[4-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).