(7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide

C34H39Cl2FN4O2 — CID 58629547

IUPAC(7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)CC(C)(C)C)C/C2=C\c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C34H39Cl2FN4O2/c1-21(23-8-6-5-7-9-23)38-33(43)31-27-20-40(30(42)18-34(2,3)4)19-24(16-22-10-13-26(37)14-11-22)32(27)41(39-31)29-15-12-25(35)17-28(29)36/h10-17,21,23H,5-9,18-20H2,1-4H3,(H,38,43)/b24-16+/t21-/m0/s1
InChIKeyIPQJBZFUMJIPOS-DOZBRYHWSA-N
MW625.62 g/mol
LogP8.34
Rot. Bonds6

About (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide

(7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 58629547) has the molecular formula C34H39Cl2FN4O2 and a molecular weight of 625.62 g/mol. Its IUPAC name is (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID58629547
Molecular FormulaC34H39Cl2FN4O2
Molecular Weight625.62 g/mol
Exact Mass624.24
IUPAC Name(7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)CC(C)(C)C)C/C2=C\c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C34H39Cl2FN4O2/c1-21(23-8-6-5-7-9-23)38-33(43)31-27-20-40(30(42)18-34(2,3)4)19-24(16-22-10-13-26(37)14-11-22)32(27)41(39-31)29-15-12-25(35)17-28(29)36/h10-17,21,23H,5-9,18-20H2,1-4H3,(H,38,43)/b24-16+/t21-/m0/s1
InChIKeyIPQJBZFUMJIPOS-DOZBRYHWSA-N
XLogP8.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 66882799
(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide
CID 16660680
8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90894699
(8E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158238143
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11692548
(7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
CID 71047772
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 66881999
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-formyl-N-[(1R)-1-phenylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 91338731
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 58629493
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-(1H-1,2,4-triazole-5-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 134156159
tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 123523387
(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,5-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(2,5-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158130253

Frequently Asked Questions

What is the IUPAC name of (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (CID 58629547) is (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is C[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)CC(C)(C)C)C/C2=C\c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is IPQJBZFUMJIPOS-DOZBRYHWSA-N. The full InChI is InChI=1S/C34H39Cl2FN4O2/c1-21(23-8-6-5-7-9-23)38-33(43)31-27-20-40(30(42)18-34(2,3)4)19-24(16-22-10-13-26(37)14-11-22)32(27)41(39-31)29-15-12-25(35)17-28(29)36/h10-17,21,23H,5-9,18-20H2,1-4H3,(H,38,43)/b24-16+/t21-/m0/s1.
What are the key properties of (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
(7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 625.62 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 58629547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).