2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C22H13Cl2FN6O3 — CID 163231014

IUPAC2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Cc3ccc(=O)n(Cc4ccc(F)cc4)n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H13Cl2FN6O3/c23-17-8-15(31-22(34)27-21(33)19(10-26)29-31)9-18(24)16(17)7-14-5-6-20(32)30(28-14)11-12-1-3-13(25)4-2-12/h1-6,8-9H,7,11H2,(H,27,33,34)
InChIKeyUNXAXNFOFLSMPF-UHFFFAOYSA-N
MW499.29 g/mol
LogP2.43
Rot. Bonds5

About 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 163231014) has the molecular formula C22H13Cl2FN6O3 and a molecular weight of 499.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID163231014
Molecular FormulaC22H13Cl2FN6O3
Molecular Weight499.29 g/mol
Exact Mass498.04
IUPAC Name2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Cc3ccc(=O)n(Cc4ccc(F)cc4)n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H13Cl2FN6O3/c23-17-8-15(31-22(34)27-21(33)19(10-26)29-31)9-18(24)16(17)7-14-5-6-20(32)30(28-14)11-12-1-3-13(25)4-2-12/h1-6,8-9H,7,11H2,(H,27,33,34)
InChIKeyUNXAXNFOFLSMPF-UHFFFAOYSA-N
XLogP2.43
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 163231014) is 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Cc3ccc(=O)n(Cc4ccc(F)cc4)n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is UNXAXNFOFLSMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN6O3/c23-17-8-15(31-22(34)27-21(33)19(10-26)29-31)9-18(24)16(17)7-14-5-6-20(32)30(28-14)11-12-1-3-13(25)4-2-12/h1-6,8-9H,7,11H2,(H,27,33,34).
What are the key properties of 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 499.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 163231014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).