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

C27H29N5O5S — CID 67512363

IUPAC5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2cccc(O)c2)cc1
InChIInChI=1S/C27H29N5O5S/c1-28-27(35)26-23-15-22(17-6-7-17)25(31(12-13-33)38(2,36)37)16-24(23)30-32(26)20-10-8-18(9-11-20)29-19-4-3-5-21(34)14-19/h3-5,8-11,14-17,29,33-34H,6-7,12-13H2,1-2H3,(H,28,35)
InChIKeyUKQDTGFYLYQTRB-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.47
Rot. Bonds9

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

5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide (PubChem CID 67512363) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
PubChem CID67512363
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Name5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2cccc(O)c2)cc1
InChIInChI=1S/C27H29N5O5S/c1-28-27(35)26-23-15-22(17-6-7-17)25(31(12-13-33)38(2,36)37)16-24(23)30-32(26)20-10-8-18(9-11-20)29-19-4-3-5-21(34)14-19/h3-5,8-11,14-17,29,33-34H,6-7,12-13H2,1-2H3,(H,28,35)
InChIKeyUKQDTGFYLYQTRB-UHFFFAOYSA-N
XLogP3.47
TPSA136.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
CID 56962929
6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
CID 86699003
2-(4-chlorophenyl)-5-cyclopropyl-6-[2-(3-hydroxyazetidin-1-yl)ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 71768584
6-[3-(cyclopropanecarbonylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)indazole-3-carboxamide
CID 69252324
2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]indazole-3-carboxamide
CID 56962453
2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 69250184
2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 56962854
tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate
CID 71768611
tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate
CID 67962379
5-cyclopropyl-2-(4-fluorophenyl)-6-[2-hydroxyethyl-[methyl(methylidene)-λ4-sulfanyl]amino]-N-methylindazole-3-carboxamide
CID 87753082
5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(5-methyl-2-pyridinyl)indazole-3-carboxamide
CID 71766662
2-(5-chloro-2-pyridinyl)-5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 71760906

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide (CID 67512363) is 5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2cccc(O)c2)cc1.
What is the InChIKey of 5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The InChIKey is UKQDTGFYLYQTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-28-27(35)26-23-15-22(17-6-7-17)25(31(12-13-33)38(2,36)37)16-24(23)30-32(26)20-10-8-18(9-11-20)29-19-4-3-5-21(34)14-19/h3-5,8-11,14-17,29,33-34H,6-7,12-13H2,1-2H3,(H,28,35).
What are the key properties of 5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide is sourced from PubChem (CID 67512363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).