methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate

C17H15ClFN3O2 — CID 67290862

IUPACmethyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate
SMILESC=Cc1nc(C(=O)OC)c(C=C)c(NCc2ncccc2Cl)c1F
InChIInChI=1S/C17H15ClFN3O2/c1-4-10-15(21-9-13-11(18)7-6-8-20-13)14(19)12(5-2)22-16(10)17(23)24-3/h4-8H,1-2,9H2,3H3,(H,21,22)
InChIKeyXAQHJTHJWDGNQI-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.95
Rot. Bonds6

About methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate

methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate (PubChem CID 67290862) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate
PubChem CID67290862
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Namemethyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate
SMILESC=Cc1nc(C(=O)OC)c(C=C)c(NCc2ncccc2Cl)c1F
InChIInChI=1S/C17H15ClFN3O2/c1-4-10-15(21-9-13-11(18)7-6-8-20-13)14(19)12(5-2)22-16(10)17(23)24-3/h4-8H,1-2,9H2,3H3,(H,21,22)
InChIKeyXAQHJTHJWDGNQI-UHFFFAOYSA-N
XLogP3.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate (CID 67290862) is methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate is C=Cc1nc(C(=O)OC)c(C=C)c(NCc2ncccc2Cl)c1F.
What is the InChIKey of methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate?
The InChIKey is XAQHJTHJWDGNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-4-10-15(21-9-13-11(18)7-6-8-20-13)14(19)12(5-2)22-16(10)17(23)24-3/h4-8H,1-2,9H2,3H3,(H,21,22).
What are the key properties of methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate?
methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate has a molecular weight of 347.78 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-2-pyridinyl)methylamino]-3,6-bis(ethenyl)-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 67290862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).