6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide

C30H33FN6O4S — CID 56963612

IUPAC6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1
InChIInChI=1S/C30H33FN6O4S/c1-19(38)33-15-4-16-36(42(3,40)41)28-18-27-26(17-25(28)20-5-6-20)29(30(39)32-2)37(35-27)24-13-11-23(12-14-24)34-22-9-7-21(31)8-10-22/h7-14,17-18,20,34H,4-6,15-16H2,1-3H3,(H,32,39)(H,33,38)
InChIKeyGDFKILQECCBXRF-UHFFFAOYSA-N
MW592.70 g/mol
LogP4.44
Rot. Bonds11

About 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide

6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide (PubChem CID 56963612) has the molecular formula C30H33FN6O4S and a molecular weight of 592.70 g/mol. Its IUPAC name is 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
PubChem CID56963612
Molecular FormulaC30H33FN6O4S
Molecular Weight592.70 g/mol
Exact Mass592.23
IUPAC Name6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1
InChIInChI=1S/C30H33FN6O4S/c1-19(38)33-15-4-16-36(42(3,40)41)28-18-27-26(17-25(28)20-5-6-20)29(30(39)32-2)37(35-27)24-13-11-23(12-14-24)34-22-9-7-21(31)8-10-22/h7-14,17-18,20,34H,4-6,15-16H2,1-3H3,(H,32,39)(H,33,38)
InChIKeyGDFKILQECCBXRF-UHFFFAOYSA-N
XLogP4.44
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide?
The IUPAC name of 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide (CID 56963612) is 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide.
What is the SMILES notation for 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide?
The canonical SMILES for 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1.
What is the InChIKey of 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide?
The InChIKey is GDFKILQECCBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4S/c1-19(38)33-15-4-16-36(42(3,40)41)28-18-27-26(17-25(28)20-5-6-20)29(30(39)32-2)37(35-27)24-13-11-23(12-14-24)34-22-9-7-21(31)8-10-22/h7-14,17-18,20,34H,4-6,15-16H2,1-3H3,(H,32,39)(H,33,38).
What are the key properties of 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide?
6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-acetamidopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide is sourced from PubChem (CID 56963612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).