(3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide

C27H25Cl2IN4O — CID 89390341

IUPAC(3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC1Cc2ccccc2N1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(CI)cc2)[C@H]1C
InChIInChI=1S/C27H25Cl2IN4O/c1-16-13-20-5-3-4-6-23(20)33(16)32-27(35)25-17(2)26(19-9-7-18(15-30)8-10-19)34(31-25)24-12-11-21(28)14-22(24)29/h3-12,14,16-17,26H,13,15H2,1-2H3,(H,32,35)/t16?,17-,26+/m0/s1
InChIKeyZKQYZCGGEBNEGG-IELURWDFSA-N
MW619.33 g/mol
LogP6.96
Rot. Bonds5

About (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide

(3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 89390341) has the molecular formula C27H25Cl2IN4O and a molecular weight of 619.33 g/mol. Its IUPAC name is (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID89390341
Molecular FormulaC27H25Cl2IN4O
Molecular Weight619.33 g/mol
Exact Mass618.05
IUPAC Name(3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC1Cc2ccccc2N1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(CI)cc2)[C@H]1C
InChIInChI=1S/C27H25Cl2IN4O/c1-16-13-20-5-3-4-6-23(20)33(16)32-27(35)25-17(2)26(19-9-7-18(15-30)8-10-19)34(31-25)24-12-11-21(28)14-22(24)29/h3-12,14,16-17,26H,13,15H2,1-2H3,(H,32,35)/t16?,17-,26+/m0/s1
InChIKeyZKQYZCGGEBNEGG-IELURWDFSA-N
XLogP6.96
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.33
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide (CID 89390341) is (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide is CC1Cc2ccccc2N1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(CI)cc2)[C@H]1C.
What is the InChIKey of (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is ZKQYZCGGEBNEGG-IELURWDFSA-N. The full InChI is InChI=1S/C27H25Cl2IN4O/c1-16-13-20-5-3-4-6-23(20)33(16)32-27(35)25-17(2)26(19-9-7-18(15-30)8-10-19)34(31-25)24-12-11-21(28)14-22(24)29/h3-12,14,16-17,26H,13,15H2,1-2H3,(H,32,35)/t16?,17-,26+/m0/s1.
What are the key properties of (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide?
(3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 619.33 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(2,4-dichlorophenyl)-3-[4-(iodomethyl)phenyl]-4-methyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 89390341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).