N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

C25H22ClFN4O2S — CID 167473502

IUPACN-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCNCc1ccc(Cl)cc1-c1ccc([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)s1
InChIInChI=1S/C25H22ClFN4O2S/c1-15(22-10-11-23(34-22)18-13-17(26)8-7-16(18)14-28-2)29-25(33)20-9-12-24(32)31(30-20)21-6-4-3-5-19(21)27/h3-13,15,28H,14H2,1-2H3,(H,29,33)/t15-/m1/s1
InChIKeyIPUUBASNVXNSKJ-OAHLLOKOSA-N
MW497.00 g/mol
LogP4.96
Rot. Bonds7

About N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 167473502) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID167473502
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC NameN-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCNCc1ccc(Cl)cc1-c1ccc([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)s1
InChIInChI=1S/C25H22ClFN4O2S/c1-15(22-10-11-23(34-22)18-13-17(26)8-7-16(18)14-28-2)29-25(33)20-9-12-24(32)31(30-20)21-6-4-3-5-19(21)27/h3-13,15,28H,14H2,1-2H3,(H,29,33)/t15-/m1/s1
InChIKeyIPUUBASNVXNSKJ-OAHLLOKOSA-N
XLogP4.96
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175583268
N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473627
1-(2-fluorophenyl)-6-oxo-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]pyridazine-3-carboxamide
CID 175583321
N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 99635015
2-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]pentanoic acid
CID 120534639
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473587
N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175582849
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473534
1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 172536168
2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid
CID 120533304
N-[(3-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 166397699
7-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]heptanoic acid
CID 120524043

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (CID 167473502) is N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is CNCc1ccc(Cl)cc1-c1ccc([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)s1.
What is the InChIKey of N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is IPUUBASNVXNSKJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-15(22-10-11-23(34-22)18-13-17(26)8-7-16(18)14-28-2)29-25(33)20-9-12-24(32)31(30-20)21-6-4-3-5-19(21)27/h3-13,15,28H,14H2,1-2H3,(H,29,33)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 497.00 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 167473502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).