5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

C58H76Br2F4N10O7 — CID 158874643

About 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (PubChem CID 158874643) has the molecular formula C58H76Br2F4N10O7 and a molecular weight of 1261.11 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
• PubChem CID: 158874643
• Molecular Formula: C58H76Br2F4N10O7
• Molecular Weight: 1261.11 g/mol
• Exact Mass: 1258.42
• IUPAC Name: 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(=O)CC1.CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Br)c1.CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCNCC2)c(Br)c1
• InChI: InChI=1S/C29H38BrF2N5O3.C19H21BrF2N4O.C10H17NO3/c1-5-34(19-20-6-7-24(31)25(32)16-20)27(38)21-17-23(30)26(33-18-21)36-14-12-35(13-15-36)22-8-10-37(11-9-22)28(39)40-29(2,3)4;1-2-25(12-13-3-4-16(21)17(22)9-13)19(27)14-10-15(20)18(24-11-14)26-7-5-23-6-8-26;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h6-7,16-18,22H,5,8-15,19H2,1-4H3;3-4,9-11,23H,2,5-8,12H2,1H3;4-7H2,1-3H3
• InChIKey: JCGXYCXEMQNVKI-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 164.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.11
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?

The IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (CID 158874643) is 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.

What is the SMILES notation for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?

The canonical SMILES for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)CC1.CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Br)c1.CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCNCC2)c(Br)c1.

What is the InChIKey of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?

The InChIKey is JCGXYCXEMQNVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrF2N5O3.C19H21BrF2N4O.C10H17NO3/c1-5-34(19-20-6-7-24(31)25(32)16-20)27(38)21-17-23(30)26(33-18-21)36-14-12-35(13-15-36)22-8-10-37(11-9-22)28(39)40-29(2,3)4;1-2-25(12-13-3-4-16(21)17(22)9-13)19(27)14-10-15(20)18(24-11-14)26-7-5-23-6-8-26;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h6-7,16-18,22H,5,8-15,19H2,1-4H3;3-4,9-11,23H,2,5-8,12H2,1H3;4-7H2,1-3H3.

What are the key properties of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?

5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate has a molecular weight of 1261.11 g/mol, XLogP of 10.09, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 158874643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).