2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C29H30BrF3N6O3 — CID 146630824

IUPAC2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(N(C)C(=O)Cn2c(C)c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3cc(Br)ccc32)C1
InChIInChI=1S/C29H30BrF3N6O3/c1-4-25(40)38-15-21(16-38)35(3)26(41)17-39-18(2)27(22-13-20(30)6-7-23(22)39)28(42)37-11-9-36(10-12-37)24-8-5-19(14-34-24)29(31,32)33/h4-8,13-14,21H,1,9-12,15-17H2,2-3H3
InChIKeyWPCMMQRUKKBPNP-UHFFFAOYSA-N
MW647.50 g/mol
LogP3.94
Rot. Bonds6

About 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630824) has the molecular formula C29H30BrF3N6O3 and a molecular weight of 647.50 g/mol. Its IUPAC name is 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630824
Molecular FormulaC29H30BrF3N6O3
Molecular Weight647.50 g/mol
Exact Mass646.15
IUPAC Name2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(N(C)C(=O)Cn2c(C)c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3cc(Br)ccc32)C1
InChIInChI=1S/C29H30BrF3N6O3/c1-4-25(40)38-15-21(16-38)35(3)26(41)17-39-18(2)27(22-13-20(30)6-7-23(22)39)28(42)37-11-9-36(10-12-37)24-8-5-19(14-34-24)29(31,32)33/h4-8,13-14,21H,1,9-12,15-17H2,2-3H3
InChIKeyWPCMMQRUKKBPNP-UHFFFAOYSA-N
XLogP3.94
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
CID 158077820
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 55656561
N,N-diethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 78788187
2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 55733510
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630666
(4,6-dimethylpyrimidin-5-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 91811655
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26783475

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630824) is 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(N(C)C(=O)Cn2c(C)c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is WPCMMQRUKKBPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrF3N6O3/c1-4-25(40)38-15-21(16-38)35(3)26(41)17-39-18(2)27(22-13-20(30)6-7-23(22)39)28(42)37-11-9-36(10-12-37)24-8-5-19(14-34-24)29(31,32)33/h4-8,13-14,21H,1,9-12,15-17H2,2-3H3.
What are the key properties of 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 647.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).