2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C21H17ClFN5O — CID 87262867

IUPAC2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESN#Cc1cnc(NCc2ccc(Cl)nc2)c(C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C21H17ClFN5O/c22-19-6-3-15(11-26-19)12-27-20-18(9-16(10-24)13-28-20)21(29)25-8-7-14-1-4-17(23)5-2-14/h1-6,9,11,13H,7-8,12H2,(H,25,29)(H,27,28)
InChIKeyKCBGZVLBFVBQAI-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.73
Rot. Bonds7

About 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 87262867) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID87262867
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESN#Cc1cnc(NCc2ccc(Cl)nc2)c(C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C21H17ClFN5O/c22-19-6-3-15(11-26-19)12-27-20-18(9-16(10-24)13-28-20)21(29)25-8-7-14-1-4-17(23)5-2-14/h1-6,9,11,13H,7-8,12H2,(H,25,29)(H,27,28)
InChIKeyKCBGZVLBFVBQAI-UHFFFAOYSA-N
XLogP3.73
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 121316909
6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile
CID 147979232
5-[2-(4-chlorophenyl)ethylamino]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109192321
2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 67086251
5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 77223682
(3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid
CID 67086058
2-[(2-chlorophenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109257489
2-[(6-chloro-3-pyridinyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319280
3-amino-N-[2-(6-chloro-3-pyridinyl)ethyl]naphthalene-2-carboxamide;hydrochloride
CID 91645125
methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate
CID 67086398
N-[2-(4-fluorophenyl)ethyl]-5-(2-phenylethylamino)pyridine-2-carboxamide
CID 109191849
1-(5-cyano-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 121004595

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 87262867) is 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is N#Cc1cnc(NCc2ccc(Cl)nc2)c(C(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is KCBGZVLBFVBQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c22-19-6-3-15(11-26-19)12-27-20-18(9-16(10-24)13-28-20)21(29)25-8-7-14-1-4-17(23)5-2-14/h1-6,9,11,13H,7-8,12H2,(H,25,29)(H,27,28).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 87262867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).