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

C43H50Br2F4N8O4 — CID 161064358

IUPAC5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCNCC2)c(Br)c1
InChIInChI=1S/C24H29BrF2N4O3.C19H21BrF2N4O/c1-5-29(15-16-6-7-19(26)20(27)12-16)22(32)17-13-18(25)21(28-14-17)30-8-10-31(11-9-30)23(33)34-24(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/h6-7,12-14H,5,8-11,15H2,1-4H3;3-4,9-11,23H,2,5-8,12H2,1H3
InChIKeyUDUWAULXGRMBQW-UHFFFAOYSA-N
MW978.72 g/mol
LogP8.04
Rot. Bonds10

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

5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 161064358) has the molecular formula C43H50Br2F4N8O4 and a molecular weight of 978.72 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID161064358
Molecular FormulaC43H50Br2F4N8O4
Molecular Weight978.72 g/mol
Exact Mass976.23
IUPAC Name5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCNCC2)c(Br)c1
InChIInChI=1S/C24H29BrF2N4O3.C19H21BrF2N4O/c1-5-29(15-16-6-7-19(26)20(27)12-16)22(32)17-13-18(25)21(28-14-17)30-8-10-31(11-9-30)23(33)34-24(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/h6-7,12-14H,5,8-11,15H2,1-4H3;3-4,9-11,23H,2,5-8,12H2,1H3
InChIKeyUDUWAULXGRMBQW-UHFFFAOYSA-N
XLogP8.04
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.72
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 59427402
5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 59427432
5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 59427491
Tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 59427537
5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 59427616
5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 59427622
5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 59427692
5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 59427704
5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide
CID 59427738
Tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
CID 59427746
tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
CID 59740863
Tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate
CID 59740881

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-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 161064358) is 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-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-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate is CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)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-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is UDUWAULXGRMBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrF2N4O3.C19H21BrF2N4O/c1-5-29(15-16-6-7-19(26)20(27)12-16)22(32)17-13-18(25)21(28-14-17)30-8-10-31(11-9-30)23(33)34-24(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/h6-7,12-14H,5,8-11,15H2,1-4H3;3-4,9-11,23H,2,5-8,12H2,1H3.
What are the key properties of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 978.72 g/mol, XLogP of 8.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 161064358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).