2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

C24H24BrF3N4O2 — CID 71582539

IUPAC2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Br)cc4)CC3)cc12
InChIInChI=1S/C24H24BrF3N4O2/c1-15-19(22(33)29-14-24(26,27)28)6-7-21-20(15)13-32(30-21)12-16-8-10-31(11-9-16)23(34)17-2-4-18(25)5-3-17/h2-7,13,16H,8-12,14H2,1H3,(H,29,33)
InChIKeyOKCLEHUXLBYNJQ-UHFFFAOYSA-N
MW537.38 g/mol
LogP4.95
Rot. Bonds5

About 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (PubChem CID 71582539) has the molecular formula C24H24BrF3N4O2 and a molecular weight of 537.38 g/mol. Its IUPAC name is 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
PubChem CID71582539
Molecular FormulaC24H24BrF3N4O2
Molecular Weight537.38 g/mol
Exact Mass536.10
IUPAC Name2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Br)cc4)CC3)cc12
InChIInChI=1S/C24H24BrF3N4O2/c1-15-19(22(33)29-14-24(26,27)28)6-7-21-20(15)13-32(30-21)12-16-8-10-31(11-9-16)23(34)17-2-4-18(25)5-3-17/h2-7,13,16H,8-12,14H2,1H3,(H,29,33)
InChIKeyOKCLEHUXLBYNJQ-UHFFFAOYSA-N
XLogP4.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The IUPAC name of 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (CID 71582539) is 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.
What is the SMILES notation for 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The canonical SMILES for 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is Cc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Br)cc4)CC3)cc12.
What is the InChIKey of 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The InChIKey is OKCLEHUXLBYNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF3N4O2/c1-15-19(22(33)29-14-24(26,27)28)6-7-21-20(15)13-32(30-21)12-16-8-10-31(11-9-16)23(34)17-2-4-18(25)5-3-17/h2-7,13,16H,8-12,14H2,1H3,(H,29,33).
What are the key properties of 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide has a molecular weight of 537.38 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is sourced from PubChem (CID 71582539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).