2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone

C30H30F3N7O2 — CID 58563317

IUPAC2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(CC4CC4)CC3)c2)nn1
InChIInChI=1S/C30H30F3N7O2/c1-20-28(11-22(15-35-20)12-29(41)23-3-2-4-26(14-23)42-30(31,32)33)40-19-27(36-37-40)24-13-25(17-34-16-24)39-9-7-38(8-10-39)18-21-5-6-21/h2-4,11,13-17,19,21H,5-10,12,18H2,1H3
InChIKeyWNPIWGOAORANTK-UHFFFAOYSA-N
MW577.61 g/mol
LogP4.89
Rot. Bonds9

About 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone

2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563317) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID58563317
Molecular FormulaC30H30F3N7O2
Molecular Weight577.61 g/mol
Exact Mass577.24
IUPAC Name2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(CC4CC4)CC3)c2)nn1
InChIInChI=1S/C30H30F3N7O2/c1-20-28(11-22(15-35-20)12-29(41)23-3-2-4-26(14-23)42-30(31,32)33)40-19-27(36-37-40)24-13-25(17-34-16-24)39-9-7-38(8-10-39)18-21-5-6-21/h2-4,11,13-17,19,21H,5-10,12,18H2,1H3
InChIKeyWNPIWGOAORANTK-UHFFFAOYSA-N
XLogP4.89
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]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-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937644
[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
CID 91800794
[(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
CID 91800795
N-ethyl-2-[(3-methoxyphenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164609805
(3-isopropoxyphenyl){1-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}methanone
CID 16190543
(3-methoxyphenyl)(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone
CID 16191268
(E)-1-(4-(((1-(3-methoxybenzyl)-1H-1,2,3-triazol-4-yl)-methyl)amino)phenyl)-3-(pyridin-3-yl)prop-2-en-1-one
CID 132969045
(3-Methoxyphenyl)-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]methanone
CID 72548222
(4-Fluorophenyl)-[4-[[1-(6-methoxy-2-methyl-4-quinolyl)triazol-4-yl]methyl]piperazin-1-yl]methanone
CID 53306286
(2-Fluorophenyl)-[4-[[1-(6-methoxy-2-methyl-4-quinolyl)triazol-4-yl]methyl]piperazin-1-yl]methanone
CID 53306287
(3-Methoxyphenyl)-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]methanone
CID 72548453
4-[1-[6-(3-Methoxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172446568

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone (CID 58563317) is 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone is Cc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(CC4CC4)CC3)c2)nn1.
What is the InChIKey of 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is WNPIWGOAORANTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-20-28(11-22(15-35-20)12-29(41)23-3-2-4-26(14-23)42-30(31,32)33)40-19-27(36-37-40)24-13-25(17-34-16-24)39-9-7-38(8-10-39)18-21-5-6-21/h2-4,11,13-17,19,21H,5-10,12,18H2,1H3.
What are the key properties of 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 577.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).