methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate

C20H18ClFN4O2 — CID 118211395

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1N(C)C
InChIInChI=1S/C20H18ClFN4O2/c1-26(2)19-11-24-17(13-8-12(21)4-5-15(13)22)9-18(19)25-16-6-7-23-10-14(16)20(27)28-3/h4-11H,1-3H3,(H,23,24,25)
InChIKeyOTVOWNSSIBEVQW-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.53
Rot. Bonds5

About methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate

methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118211395) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID118211395
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1N(C)C
InChIInChI=1S/C20H18ClFN4O2/c1-26(2)19-11-24-17(13-8-12(21)4-5-15(13)22)9-18(19)25-16-6-7-23-10-14(16)20(27)28-3/h4-11H,1-3H3,(H,23,24,25)
InChIKeyOTVOWNSSIBEVQW-UHFFFAOYSA-N
XLogP4.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate (CID 118211395) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1N(C)C.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is OTVOWNSSIBEVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-26(2)19-11-24-17(13-8-12(21)4-5-15(13)22)9-18(19)25-16-6-7-23-10-14(16)20(27)28-3/h4-11H,1-3H3,(H,23,24,25).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 400.84 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118211395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).