N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide

C20H16ClFN4O2 — CID 139521930

IUPACN-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1)c1ccc(=O)n(C2CC2)n1
InChIInChI=1S/C20H16ClFN4O2/c21-15-10-12(1-5-16(15)22)9-13-2-7-18(23-11-13)24-20(28)17-6-8-19(27)26(25-17)14-3-4-14/h1-2,5-8,10-11,14H,3-4,9H2,(H,23,24,28)
InChIKeyYWLAAFHWYFNPCB-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.61
Rot. Bonds5

About N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide

N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide (PubChem CID 139521930) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide
PubChem CID139521930
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC NameN-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1)c1ccc(=O)n(C2CC2)n1
InChIInChI=1S/C20H16ClFN4O2/c21-15-10-12(1-5-16(15)22)9-13-2-7-18(23-11-13)24-20(28)17-6-8-19(27)26(25-17)14-3-4-14/h1-2,5-8,10-11,14H,3-4,9H2,(H,23,24,28)
InChIKeyYWLAAFHWYFNPCB-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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide (CID 139521930) is N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide is O=C(Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1)c1ccc(=O)n(C2CC2)n1.
What is the InChIKey of N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide?
The InChIKey is YWLAAFHWYFNPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c21-15-10-12(1-5-16(15)22)9-13-2-7-18(23-11-13)24-20(28)17-6-8-19(27)26(25-17)14-3-4-14/h1-2,5-8,10-11,14H,3-4,9H2,(H,23,24,28).
What are the key properties of N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide?
N-[5-[(3-chloro-4-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-4-fluorophenyl)methyl]-2-pyridinyl]-1-cyclopropyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 139521930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).