N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide

C21H21BrFN5O — CID 59738234

IUPACN-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide
SMILESNCc1cccc(CNC(=O)c2cc(Br)cnc2NCCc2cccc(F)c2)n1
InChIInChI=1S/C21H21BrFN5O/c22-15-10-19(21(29)27-13-18-6-2-5-17(11-24)28-18)20(26-12-15)25-8-7-14-3-1-4-16(23)9-14/h1-6,9-10,12H,7-8,11,13,24H2,(H,25,26)(H,27,29)
InChIKeyHYCMWVKCEMWVDV-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.42
Rot. Bonds8

About N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide

N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide (PubChem CID 59738234) has the molecular formula C21H21BrFN5O and a molecular weight of 458.34 g/mol. Its IUPAC name is N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide
PubChem CID59738234
Molecular FormulaC21H21BrFN5O
Molecular Weight458.34 g/mol
Exact Mass457.09
IUPAC NameN-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide
SMILESNCc1cccc(CNC(=O)c2cc(Br)cnc2NCCc2cccc(F)c2)n1
InChIInChI=1S/C21H21BrFN5O/c22-15-10-19(21(29)27-13-18-6-2-5-17(11-24)28-18)20(26-12-15)25-8-7-14-3-1-4-16(23)9-14/h1-6,9-10,12H,7-8,11,13,24H2,(H,25,26)(H,27,29)
InChIKeyHYCMWVKCEMWVDV-UHFFFAOYSA-N
XLogP3.42
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[(3-fluorophenyl)methyl]-2-hydrazinylpyridine-3-carboxamide
CID 62241265
5-bromo-3-chloro-N-[2-(3-fluorophenyl)ethyl]pyridin-2-amine
CID 103582390
6-[2-(3-fluorophenyl)ethylamino]-5-N-(pyridin-3-ylmethyl)pyridine-2,5-dicarboxamide
CID 59738255
5-bromo-2-hydrazinyl-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 62237338
5-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62174433
6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59738211
N-[(3-fluorophenyl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62166991
2-[2-(3-fluorophenyl)ethylamino]-6-prop-1-enyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 67198593
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59740961
5-bromo-2-hydrazinyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 62248877
3-fluoro-N-[2-(3-fluorophenyl)ethyl]-2-hydrazinylpyridine-4-carboxamide
CID 105388258
2-[2-(3-fluorophenyl)ethylamino]-6-(3-methoxypropylamino)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59738225

Frequently Asked Questions

What is the IUPAC name of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?
The IUPAC name of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide (CID 59738234) is N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide is NCc1cccc(CNC(=O)c2cc(Br)cnc2NCCc2cccc(F)c2)n1.
What is the InChIKey of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?
The InChIKey is HYCMWVKCEMWVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O/c22-15-10-19(21(29)27-13-18-6-2-5-17(11-24)28-18)20(26-12-15)25-8-7-14-3-1-4-16(23)9-14/h1-6,9-10,12H,7-8,11,13,24H2,(H,25,26)(H,27,29).
What are the key properties of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?
N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide has a molecular weight of 458.34 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide is sourced from PubChem (CID 59738234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).