(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide

C28H24Cl2FN5O3S — CID 58629536

IUPAC(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(S(C)(=O)=O)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C28H24Cl2FN5O3S/c1-17(24-5-3-4-12-32-24)33-28(37)26-22-16-35(40(2,38)39)15-19(13-18-6-9-21(31)10-7-18)27(22)36(34-26)25-11-8-20(29)14-23(25)30/h3-14,17H,15-16H2,1-2H3,(H,33,37)/b19-13+/t17-/m1/s1
InChIKeyDDFNRQBDTIAUOW-HNMKQIAWSA-N
MW600.50 g/mol
LogP5.52
Rot. Bonds6

About (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide

(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 58629536) has the molecular formula C28H24Cl2FN5O3S and a molecular weight of 600.50 g/mol. Its IUPAC name is (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID58629536
Molecular FormulaC28H24Cl2FN5O3S
Molecular Weight600.50 g/mol
Exact Mass599.10
IUPAC Name(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(S(C)(=O)=O)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C28H24Cl2FN5O3S/c1-17(24-5-3-4-12-32-24)33-28(37)26-22-16-35(40(2,38)39)15-19(13-18-6-9-21(31)10-7-18)27(22)36(34-26)25-11-8-20(29)14-23(25)30/h3-14,17H,15-16H2,1-2H3,(H,33,37)/b19-13+/t17-/m1/s1
InChIKeyDDFNRQBDTIAUOW-HNMKQIAWSA-N
XLogP5.52
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-piperidin-1-yl-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 11685644
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
5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 73002827
[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate
CID 68531130
(8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 134154932
(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
(8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 134149884
[(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate
CID 87189604
(7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15983044
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455
(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 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 66882799

Frequently Asked Questions

What is the IUPAC name of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (CID 58629536) is (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(S(C)(=O)=O)C/C2=C\c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is DDFNRQBDTIAUOW-HNMKQIAWSA-N. The full InChI is InChI=1S/C28H24Cl2FN5O3S/c1-17(24-5-3-4-12-32-24)33-28(37)26-22-16-35(40(2,38)39)15-19(13-18-6-9-21(31)10-7-18)27(22)36(34-26)25-11-8-20(29)14-23(25)30/h3-14,17H,15-16H2,1-2H3,(H,33,37)/b19-13+/t17-/m1/s1.
What are the key properties of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 600.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 58629536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).