[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone

C23H29BrFN5O — CID 20754479

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCN(Cc4cc(Br)ccc4F)CC3)CC2)ccn1
InChIInChI=1S/C23H29BrFN5O/c24-20-1-2-21(25)19(14-20)16-29-9-11-30(12-10-29)23(31)18-4-7-28(8-5-18)15-17-3-6-27-22(26)13-17/h1-3,6,13-14,18H,4-5,7-12,15-16H2,(H2,26,27)
InChIKeyCZTWBMCNKIQAIK-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.12
Rot. Bonds5

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 20754479) has the molecular formula C23H29BrFN5O and a molecular weight of 490.42 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID20754479
Molecular FormulaC23H29BrFN5O
Molecular Weight490.42 g/mol
Exact Mass489.15
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCN(Cc4cc(Br)ccc4F)CC3)CC2)ccn1
InChIInChI=1S/C23H29BrFN5O/c24-20-1-2-21(25)19(14-20)16-29-9-11-30(12-10-29)23(31)18-4-7-28(8-5-18)15-17-3-6-27-22(26)13-17/h1-3,6,13-14,18H,4-5,7-12,15-16H2,(H2,26,27)
InChIKeyCZTWBMCNKIQAIK-UHFFFAOYSA-N
XLogP3.12
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[4-(2-pyridinyl)piperazino]acetamide
CID 5020717
1-(3-Bromobenzoyl)-4-(2-pyridinyl)piperazine
CID 875397
3-(3-Bromophenyl)-1-[4-(2-pyridinyl)piperazino]-2-propen-1-one
CID 6004081
2-(4-Bromophenyl)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone
CID 1223727
4-[(3,4-dibromophenyl)methyl]-N-pyridin-2-ylpiperazine-1-carboxamide
CID 57880876
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide
CID 153682103
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide
CID 153682107
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(5-fluoropyridin-2-yl)piperidine-4-carboxamide
CID 153682138
(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide
CID 162196148
6-bromo-1-(4-fluorobenzyl)-2-oxo-N-(pyridin-2-yl)-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 166831176
1-(3-Bromo-4-fluorobenzyl)-4-(2-pyridinyl)piperazine
CID 1068009
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(4-methylpyridin-2-yl)piperidine-4-carboxamide
CID 157534224

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 20754479) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone is Nc1cc(CN2CCC(C(=O)N3CCN(Cc4cc(Br)ccc4F)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is CZTWBMCNKIQAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrFN5O/c24-20-1-2-21(25)19(14-20)16-29-9-11-30(12-10-29)23(31)18-4-7-28(8-5-18)15-17-3-6-27-22(26)13-17/h1-3,6,13-14,18H,4-5,7-12,15-16H2,(H2,26,27).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 490.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 20754479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).