methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate

C24H29BrN4O4 — CID 167456887

IUPACmethyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NC(=O)N(c1ccccc1C(C)C)C1CCN(C(C)=O)CC1
InChIInChI=1S/C24H29BrN4O4/c1-15(2)19-7-5-6-8-21(19)29(18-9-11-28(12-10-18)16(3)30)24(32)27-22-20(23(31)33-4)13-17(25)14-26-22/h5-8,13-15,18H,9-12H2,1-4H3,(H,26,27,32)
InChIKeyNHKCEJYGYCWZNN-UHFFFAOYSA-N
MW517.42 g/mol
LogP4.80
Rot. Bonds5

About methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate

methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate (PubChem CID 167456887) has the molecular formula C24H29BrN4O4 and a molecular weight of 517.42 g/mol. Its IUPAC name is methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate
PubChem CID167456887
Molecular FormulaC24H29BrN4O4
Molecular Weight517.42 g/mol
Exact Mass516.14
IUPAC Namemethyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NC(=O)N(c1ccccc1C(C)C)C1CCN(C(C)=O)CC1
InChIInChI=1S/C24H29BrN4O4/c1-15(2)19-7-5-6-8-21(19)29(18-9-11-28(12-10-18)16(3)30)24(32)27-22-20(23(31)33-4)13-17(25)14-26-22/h5-8,13-15,18H,9-12H2,1-4H3,(H,26,27,32)
InChIKeyNHKCEJYGYCWZNN-UHFFFAOYSA-N
XLogP4.80
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate (CID 167456887) is methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1NC(=O)N(c1ccccc1C(C)C)C1CCN(C(C)=O)CC1.
What is the InChIKey of methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate?
The InChIKey is NHKCEJYGYCWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O4/c1-15(2)19-7-5-6-8-21(19)29(18-9-11-28(12-10-18)16(3)30)24(32)27-22-20(23(31)33-4)13-17(25)14-26-22/h5-8,13-15,18H,9-12H2,1-4H3,(H,26,27,32).
What are the key properties of methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate?
methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate has a molecular weight of 517.42 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate is sourced from PubChem (CID 167456887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).