tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate

C24H25ClFN3O2 — CID 58127091

IUPACtert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C24H25ClFN3O2/c1-24(2,3)31-23(30)11-10-18-13-19(20(25)15-27-18)21-8-5-9-22(29-21)28-14-16-6-4-7-17(26)12-16/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,28,29)
InChIKeyWMRRKDPMGBXOPU-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.82
Rot. Bonds7

About tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate

tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate (PubChem CID 58127091) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate
PubChem CID58127091
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Nametert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C24H25ClFN3O2/c1-24(2,3)31-23(30)11-10-18-13-19(20(25)15-27-18)21-8-5-9-22(29-21)28-14-16-6-4-7-17(26)12-16/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,28,29)
InChIKeyWMRRKDPMGBXOPU-UHFFFAOYSA-N
XLogP5.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906174
4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906393
4-N-[5-chloro-4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906394
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906396
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-((4-methyltetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906612
4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906613
N2'-(trans-4-aminocyclohexyl)-5'-chloro-N6-(((2R,6S)-2,6-di methyltetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906824
N2'-(trans-4-aminocyclohexyl)-3-chloro-5'-fluoro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50907862
(1S,3R)-3-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)-N,N-dimethylcyclopentanecarboxamide
CID 58127273
(1S,3R)-3-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)cyclopentanecarboxylic acid
CID 66936933
Tert-butyl 4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)piperidine-1-carboxylate
CID 66936988
5'-chloro-N6-(3-fluorobenzyl)-N2'-methyl-2,4'-bipyridine-2',6-diamine
CID 66937018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate?
The IUPAC name of tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate (CID 58127091) is tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate is CC(C)(C)OC(=O)CCc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1.
What is the InChIKey of tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate?
The InChIKey is WMRRKDPMGBXOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c1-24(2,3)31-23(30)11-10-18-13-19(20(25)15-27-18)21-8-5-9-22(29-21)28-14-16-6-4-7-17(26)12-16/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate?
tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate has a molecular weight of 441.93 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 58127091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).