[4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C29H36F3N5O2 — CID 123884792

IUPAC[4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc2nn(CC3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2cc1CNCCN1CCOCC1
InChIInChI=1S/C29H36F3N5O2/c1-21-16-27-25(17-24(21)18-33-8-11-35-12-14-39-15-13-35)20-37(34-27)19-22-6-9-36(10-7-22)28(38)23-2-4-26(5-3-23)29(30,31)32/h2-5,16-17,20,22,33H,6-15,18-19H2,1H3
InChIKeyDMMBBBZHXQDNJF-UHFFFAOYSA-N
MW543.63 g/mol
LogP4.34
Rot. Bonds8

About [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 123884792) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID123884792
Molecular FormulaC29H36F3N5O2
Molecular Weight543.63 g/mol
Exact Mass543.28
IUPAC Name[4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc2nn(CC3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2cc1CNCCN1CCOCC1
InChIInChI=1S/C29H36F3N5O2/c1-21-16-27-25(17-24(21)18-33-8-11-35-12-14-39-15-13-35)20-37(34-27)19-22-6-9-36(10-7-22)28(38)23-2-4-26(5-3-23)29(30,31)32/h2-5,16-17,20,22,33H,6-15,18-19H2,1H3
InChIKeyDMMBBBZHXQDNJF-UHFFFAOYSA-N
XLogP4.34
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone
CID 123165472
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
(4-tert-butylphenyl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 39834967
1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 147285549
(2,3-dimethylquinoxalin-6-yl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 110304852
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 71581997
6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide
CID 134188982
4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one
CID 149222533
3-morpholin-4-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 110603551
3-[(2R)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;3-[(2S)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one
CID 158495401
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 160997712
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2R)-oxan-2-yl]propan-1-one
CID 160997713

Frequently Asked Questions

What is the IUPAC name of [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 123884792) is [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1cc2nn(CC3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2cc1CNCCN1CCOCC1.
What is the InChIKey of [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is DMMBBBZHXQDNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-21-16-27-25(17-24(21)18-33-8-11-35-12-14-39-15-13-35)20-37(34-27)19-22-6-9-36(10-7-22)28(38)23-2-4-26(5-3-23)29(30,31)32/h2-5,16-17,20,22,33H,6-15,18-19H2,1H3.
What are the key properties of [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 543.63 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 123884792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).