[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid

C22H21ClFN5O3 — CID 87303277

IUPAC[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ncccc1CNC(=O)c1ccc(Cl)nc1NCCc1cccc(F)c1
InChIInChI=1S/C22H21ClFN5O3/c1-29(22(31)32)20-15(5-3-10-26-20)13-27-21(30)17-7-8-18(23)28-19(17)25-11-9-14-4-2-6-16(24)12-14/h2-8,10,12H,9,11,13H2,1H3,(H,25,28)(H,27,30)(H,31,32)
InChIKeyDRPITQLYCGIYDF-UHFFFAOYSA-N
MW457.89 g/mol
LogP3.97
Rot. Bonds8

About [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid

[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid (PubChem CID 87303277) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid
PubChem CID87303277
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Name[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ncccc1CNC(=O)c1ccc(Cl)nc1NCCc1cccc(F)c1
InChIInChI=1S/C22H21ClFN5O3/c1-29(22(31)32)20-15(5-3-10-26-20)13-27-21(30)17-7-8-18(23)28-19(17)25-11-9-14-4-2-6-16(24)12-14/h2-8,10,12H,9,11,13H2,1H3,(H,25,28)(H,27,30)(H,31,32)
InChIKeyDRPITQLYCGIYDF-UHFFFAOYSA-N
XLogP3.97
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-[[[6-(cyclopenten-1-yl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate
CID 59740842
6-[2-(3-fluorophenyl)ethylamino]-5-N-(pyridin-3-ylmethyl)pyridine-2,5-dicarboxamide
CID 59738255
6-[[5-(dimethylamino)-5-oxopentyl]amino]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59738261
2-[2-(3-fluorophenyl)ethylamino]-6-prop-1-enyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 67198593
N-[(3-fluorophenyl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62166991
2-[2-(3-fluorophenyl)ethylamino]-6-(3-methoxypropylamino)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59738225
6-chloro-2-[2-(3-methylphenyl)ethylamino]pyridine-3-carboxylic acid
CID 63537357
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59740961
6-carbamimidoyl-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59738211
4-chloro-N-[2-(3-fluorophenyl)ethyl]-6-methylpyridine-3-carboxamide
CID 81226046
2-[2-(3-fluorophenyl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 63615886
6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59740877

Frequently Asked Questions

What is the IUPAC name of [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid?
The IUPAC name of [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid (CID 87303277) is [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid is CN(C(=O)O)c1ncccc1CNC(=O)c1ccc(Cl)nc1NCCc1cccc(F)c1.
What is the InChIKey of [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid?
The InChIKey is DRPITQLYCGIYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c1-29(22(31)32)20-15(5-3-10-26-20)13-27-21(30)17-7-8-18(23)28-19(17)25-11-9-14-4-2-6-16(24)12-14/h2-8,10,12H,9,11,13H2,1H3,(H,25,28)(H,27,30)(H,31,32).
What are the key properties of [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid?
[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid has a molecular weight of 457.89 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 87303277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).