tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate

C29H38BrF2N5O3 — CID 59427746

IUPACtert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Br)c1
InChIInChI=1S/C29H38BrF2N5O3/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/h6-7,16-18,22H,5,8-15,19H2,1-4H3
InChIKeyURBGQKODVLHVPB-UHFFFAOYSA-N
MW622.56 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 59427746) has the molecular formula C29H38BrF2N5O3 and a molecular weight of 622.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID59427746
Molecular FormulaC29H38BrF2N5O3
Molecular Weight622.56 g/mol
Exact Mass621.21
IUPAC Nametert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Br)c1
InChIInChI=1S/C29H38BrF2N5O3/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/h6-7,16-18,22H,5,8-15,19H2,1-4H3
InChIKeyURBGQKODVLHVPB-UHFFFAOYSA-N
XLogP5.31
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[5-(Dimethylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 71523242
{6-[(2,6-Difluorobenzyl)(methyl)amino]pyridin-3-yl}[(3R)-3-methyl-1,4'-bipiperidin-1'-yl]methanone
CID 118190231
[2-[4-[4-(4-Fluorophenyl)butyl]piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 44209481
5-bromo-N-[(4-fluorophenyl)methyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 172436090
[5-Bromo-2-(pyridin-3-ylmethylamino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 172436099
5-bromo-N-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 172436495
ethyl 4-{[2-(3-phenylpiperazino)-3-pyridyl]carbonyl}tetrahydro-1(2H)-pyrazinecarboxylate
CID 53180605
Ethyl 4-[2-(3-phenylpiperazin-1-YL)pyridine-3-amido]piperidine-1-carboxylate
CID 53180647
Ethyl 4-[6-(3-phenylpiperazin-1-YL)pyridine-3-amido]piperidine-1-carboxylate
CID 53180814
Tert-butyl (R)-3-(4-bromo-N-(3-methylpyridin-2-YL)benzamido)piperidine-1-carboxylate
CID 117661178
N-(5-bromo-2-pyridinyl)-5-fluoro-N-propan-2-ylpyridine-3-carboxamide
CID 86779085
6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 11527469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate (CID 59427746) is tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate is CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Br)c1.
What is the InChIKey of tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is URBGQKODVLHVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrF2N5O3/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/h6-7,16-18,22H,5,8-15,19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 622.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59427746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).