N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide

C23H18F3N5O2 — CID 57390882

IUPACN-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O
InChIInChI=1S/C23H18F3N5O2/c1-11-14(8-12(9-18(11)26)22(32)27-13-6-7-13)15-10-19-28-29-21(31(19)30(2)23(15)33)20-16(24)4-3-5-17(20)25/h3-5,8-10,13H,6-7H2,1-2H3,(H,27,32)
InChIKeyITNOIVMPVLMCAJ-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.38
Rot. Bonds4

About N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide

N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide (PubChem CID 57390882) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
PubChem CID57390882
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC NameN-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O
InChIInChI=1S/C23H18F3N5O2/c1-11-14(8-12(9-18(11)26)22(32)27-13-6-7-13)15-10-19-28-29-21(31(19)30(2)23(15)33)20-16(24)4-3-5-17(20)25/h3-5,8-10,13H,6-7H2,1-2H3,(H,27,32)
InChIKeyITNOIVMPVLMCAJ-UHFFFAOYSA-N
XLogP3.38
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Simmiparib
CID 72736758
3-[3-(2-Chloro-6-Fluorophenyl)-5-Ethyl-6-Oxo-5,6-Dihydro[1,2,4]triazolo[4,3-B]pyridazin-7-Yl]-N-Cyclopropyl-4-Methylbenzamide
CID 56951457
4-[bis(Fluoranyl)-[3-[[(6~{s})-6-Methyl-3-(Trifluoromethyl)-6,8-Dihydro-5~{h}-[1,2,4]triazolo[4,3-A]pyrazin-7-Yl]carbonyl]phenyl]methyl]-2~{h}-Phthalazin-1-One
CID 118704909
AZ0108
CID 122423373
4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one
CID 56832688
[1,1'-Biphenyl]-4-carboxamide, N-(cyclopropylmethyl)-2'-methyl-5'-(3-methyl-1H-1,2,4-triazol-5-yl)-
CID 25093473
N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
CID 57392650
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
CID 57394398
N-Cyclopropyl-6-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-3-carboxamide
CID 44580359
4-[[3-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 141420190
N-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 25093471
3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 56951456

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide (CID 57390882) is N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O.
What is the InChIKey of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
The InChIKey is ITNOIVMPVLMCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-11-14(8-12(9-18(11)26)22(32)27-13-6-7-13)15-10-19-28-29-21(31(19)30(2)23(15)33)20-16(24)4-3-5-17(20)25/h3-5,8-10,13H,6-7H2,1-2H3,(H,27,32).
What are the key properties of N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide?
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide has a molecular weight of 453.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 57390882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).