N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid

C46H50F2N10O4 — CID 69248483

IUPACN-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid
SMILESCc1cc(NCCCCC(N)=O)nc(NCCc2cccc(F)c2)c1C(=O)O.NCc1cccc(CNC(=O)c2cc(-c3ccccn3)cnc2NCCc2cccc(F)c2)n1
InChIInChI=1S/C26H25FN6O.C20H25FN4O3/c27-20-6-3-5-18(13-20)10-12-30-25-23(14-19(16-31-25)24-9-1-2-11-29-24)26(34)32-17-22-8-4-7-21(15-28)33-22;1-13-11-17(23-9-3-2-7-16(22)26)25-19(18(13)20(27)28)24-10-8-14-5-4-6-15(21)12-14/h1-9,11,13-14,16H,10,12,15,17,28H2,(H,30,31)(H,32,34);4-6,11-12H,2-3,7-10H2,1H3,(H2,22,26)(H,27,28)(H2,23,24,25)
InChIKeyPDSZOWHHTBOVIG-UHFFFAOYSA-N
MW844.97 g/mol
LogP6.67
Rot. Bonds20

About N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid

N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid (PubChem CID 69248483) has the molecular formula C46H50F2N10O4 and a molecular weight of 844.97 g/mol. Its IUPAC name is N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid
PubChem CID69248483
Molecular FormulaC46H50F2N10O4
Molecular Weight844.97 g/mol
Exact Mass844.40
IUPAC NameN-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid
SMILESCc1cc(NCCCCC(N)=O)nc(NCCc2cccc(F)c2)c1C(=O)O.NCc1cccc(CNC(=O)c2cc(-c3ccccn3)cnc2NCCc2cccc(F)c2)n1
InChIInChI=1S/C26H25FN6O.C20H25FN4O3/c27-20-6-3-5-18(13-20)10-12-30-25-23(14-19(16-31-25)24-9-1-2-11-29-24)26(34)32-17-22-8-4-7-21(15-28)33-22;1-13-11-17(23-9-3-2-7-16(22)26)25-19(18(13)20(27)28)24-10-8-14-5-4-6-15(21)12-14/h1-9,11,13-14,16H,10,12,15,17,28H2,(H,30,31)(H,32,34);4-6,11-12H,2-3,7-10H2,1H3,(H2,22,26)(H,27,28)(H2,23,24,25)
InChIKeyPDSZOWHHTBOVIG-UHFFFAOYSA-N
XLogP6.67
TPSA223.16 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 56.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid?
The IUPAC name of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid (CID 69248483) is N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid.
What is the SMILES notation for N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid?
The canonical SMILES for N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid is Cc1cc(NCCCCC(N)=O)nc(NCCc2cccc(F)c2)c1C(=O)O.NCc1cccc(CNC(=O)c2cc(-c3ccccn3)cnc2NCCc2cccc(F)c2)n1.
What is the InChIKey of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid?
The InChIKey is PDSZOWHHTBOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O.C20H25FN4O3/c27-20-6-3-5-18(13-20)10-12-30-25-23(14-19(16-31-25)24-9-1-2-11-29-24)26(34)32-17-22-8-4-7-21(15-28)33-22;1-13-11-17(23-9-3-2-7-16(22)26)25-19(18(13)20(27)28)24-10-8-14-5-4-6-15(21)12-14/h1-9,11,13-14,16H,10,12,15,17,28H2,(H,30,31)(H,32,34);4-6,11-12H,2-3,7-10H2,1H3,(H2,22,26)(H,27,28)(H2,23,24,25).
What are the key properties of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid?
N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid has a molecular weight of 844.97 g/mol, XLogP of 6.67, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(aminomethyl)-2-pyridinyl]methyl]-2-[2-(3-fluorophenyl)ethylamino]-5-pyridin-2-ylpyridine-3-carboxamide;6-[(5-amino-5-oxopentyl)amino]-2-[2-(3-fluorophenyl)ethylamino]-4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 69248483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).