N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

C28H28F4N8O — CID 171362346

IUPACN-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(-c3ccccc3F)c2C(F)(F)F)CCN1C
InChIInChI=1S/C28H28F4N8O/c1-33-15-19-17-39(14-13-38(19)2)26-23(36-27(41)24-10-12-40(37-24)18-9-11-34-35-16-18)8-7-21(25(26)28(30,31)32)20-5-3-4-6-22(20)29/h3-12,16,19,33H,13-15,17H2,1-2H3,(H,36,41)/t19-/m0/s1
InChIKeyCGAFDTDINHHQNO-IBGZPJMESA-N
MW568.58 g/mol
LogP4.08
Rot. Bonds7

About N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 171362346) has the molecular formula C28H28F4N8O and a molecular weight of 568.58 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID171362346
Molecular FormulaC28H28F4N8O
Molecular Weight568.58 g/mol
Exact Mass568.23
IUPAC NameN-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(-c3ccccc3F)c2C(F)(F)F)CCN1C
InChIInChI=1S/C28H28F4N8O/c1-33-15-19-17-39(14-13-38(19)2)26-23(36-27(41)24-10-12-40(37-24)18-9-11-34-35-16-18)8-7-21(25(26)28(30,31)32)20-5-3-4-6-22(20)29/h3-12,16,19,33H,13-15,17H2,1-2H3,(H,36,41)/t19-/m0/s1
InChIKeyCGAFDTDINHHQNO-IBGZPJMESA-N
XLogP4.08
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
N-(5-Isoquinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 9908720
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-3-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355774
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356158
1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethyl)amino)(pyridin-4-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665438
(+)-N-(5-(1-amino-3-cyclopropyl-1-(2-methylpyridin-4-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665585
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-2-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665627
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-4-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665723
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72549149
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 91937638
N-(5-(1-aminoethyl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411443
1-(2,3-dimethylphenyl)-4-{[1-(2,4-dimethylphenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]carbonyl}piperazine
CID 16023297

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 171362346) is N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(-c3ccccc3F)c2C(F)(F)F)CCN1C.
What is the InChIKey of N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The InChIKey is CGAFDTDINHHQNO-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28F4N8O/c1-33-15-19-17-39(14-13-38(19)2)26-23(36-27(41)24-10-12-40(37-24)18-9-11-34-35-16-18)8-7-21(25(26)28(30,31)32)20-5-3-4-6-22(20)29/h3-12,16,19,33H,13-15,17H2,1-2H3,(H,36,41)/t19-/m0/s1.
What are the key properties of N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide has a molecular weight of 568.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenyl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171362346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).