methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate

C17H15ClFN3O4 — CID 170314701

IUPACmethyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(n2cc(F)cc(NC(=O)c3ccc(N)c(Cl)c3)c2=O)CC1
InChIInChI=1S/C17H15ClFN3O4/c1-26-16(25)17(4-5-17)22-8-10(19)7-13(15(22)24)21-14(23)9-2-3-12(20)11(18)6-9/h2-3,6-8H,4-5,20H2,1H3,(H,21,23)
InChIKeyTYNBGVKLGIILSB-UHFFFAOYSA-N
MW379.78 g/mol
LogP2.14
Rot. Bonds4

About methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate

methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 170314701) has the molecular formula C17H15ClFN3O4 and a molecular weight of 379.78 g/mol. Its IUPAC name is methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate
PubChem CID170314701
Molecular FormulaC17H15ClFN3O4
Molecular Weight379.78 g/mol
Exact Mass379.07
IUPAC Namemethyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(n2cc(F)cc(NC(=O)c3ccc(N)c(Cl)c3)c2=O)CC1
InChIInChI=1S/C17H15ClFN3O4/c1-26-16(25)17(4-5-17)22-8-10(19)7-13(15(22)24)21-14(23)9-2-3-12(20)11(18)6-9/h2-3,6-8H,4-5,20H2,1H3,(H,21,23)
InChIKeyTYNBGVKLGIILSB-UHFFFAOYSA-N
XLogP2.14
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate (CID 170314701) is methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate is COC(=O)C1(n2cc(F)cc(NC(=O)c3ccc(N)c(Cl)c3)c2=O)CC1.
What is the InChIKey of methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is TYNBGVKLGIILSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O4/c1-26-16(25)17(4-5-17)22-8-10(19)7-13(15(22)24)21-14(23)9-2-3-12(20)11(18)6-9/h2-3,6-8H,4-5,20H2,1H3,(H,21,23).
What are the key properties of methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate?
methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 379.78 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 170314701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).