N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide

C20H16ClFN4O2 — CID 139521596

IUPACN-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1ccc(Cc2cc(F)cc(Cl)c2)cn1)c1ccc(=O)n(C2CC2)n1
InChIInChI=1S/C20H16ClFN4O2/c21-14-8-13(9-15(22)10-14)7-12-1-5-18(23-11-12)24-20(28)17-4-6-19(27)26(25-17)16-2-3-16/h1,4-6,8-11,16H,2-3,7H2,(H,23,24,28)
InChIKeyAXKIRODZLYJQCC-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.61
Rot. Bonds5

About N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide

N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide (PubChem CID 139521596) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide
PubChem CID139521596
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC NameN-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1ccc(Cc2cc(F)cc(Cl)c2)cn1)c1ccc(=O)n(C2CC2)n1
InChIInChI=1S/C20H16ClFN4O2/c21-14-8-13(9-15(22)10-14)7-12-1-5-18(23-11-12)24-20(28)17-4-6-19(27)26(25-17)16-2-3-16/h1,4-6,8-11,16H,2-3,7H2,(H,23,24,28)
InChIKeyAXKIRODZLYJQCC-UHFFFAOYSA-N
XLogP3.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-N-(5-chloropyridin-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 2190627
1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]urea
CID 469281
US10584134, Example 3-41
CID 5679720
N-[(3-chloro-4-fluoro-phenyl)methyl]-1-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide
CID 76321851
US20240018122, Example 15
CID 168072332
N-(5-chloro-2-pyridinyl)-3-phenylacrylamide
CID 691131
6-(4-chlorophenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridazin-3(2H)-one
CID 3237363
(E)-3-(4-chlorophenyl)-N-cyclohexyl-N-pyridin-2-ylprop-2-enamide
CID 5675806
3-Chloro-N-(5-phenylpyridin-2-yl)benzamide
CID 24949714
N-[5-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide
CID 145949428
N-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide
CID 145957228
3-chloro-N-[(1R,3R)-3-(pyridin-2-ylcarbamoyl)cyclohexyl]benzamide
CID 71561317

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide (CID 139521596) is N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide is O=C(Nc1ccc(Cc2cc(F)cc(Cl)c2)cn1)c1ccc(=O)n(C2CC2)n1.
What is the InChIKey of N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide?
The InChIKey is AXKIRODZLYJQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c21-14-8-13(9-15(22)10-14)7-12-1-5-18(23-11-12)24-20(28)17-4-6-19(27)26(25-17)16-2-3-16/h1,4-6,8-11,16H,2-3,7H2,(H,23,24,28).
What are the key properties of N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide?
N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide has a molecular weight of 398.83 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 139521596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).