6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide

C28H31FN6O3S — CID 123586587

IUPAC6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide
SMILESCS(=O)(=O)N(CCCN)c1cc2nn(Cc3ccc(Nc4ccc(F)cc4)cc3)c(C(N)=O)c2cc1C1CC1
InChIInChI=1S/C28H31FN6O3S/c1-39(37,38)35(14-2-13-30)26-16-25-24(15-23(26)19-5-6-19)27(28(31)36)34(33-25)17-18-3-9-21(10-4-18)32-22-11-7-20(29)8-12-22/h3-4,7-12,15-16,19,32H,2,5-6,13-14,17,30H2,1H3,(H2,31,36)
InChIKeyXJHPPMZWQIYHMC-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.06
Rot. Bonds11

About 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide

6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide (PubChem CID 123586587) has the molecular formula C28H31FN6O3S and a molecular weight of 550.66 g/mol. Its IUPAC name is 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide.

Molecular Properties

Compound Name6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide
PubChem CID123586587
Molecular FormulaC28H31FN6O3S
Molecular Weight550.66 g/mol
Exact Mass550.22
IUPAC Name6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide
SMILESCS(=O)(=O)N(CCCN)c1cc2nn(Cc3ccc(Nc4ccc(F)cc4)cc3)c(C(N)=O)c2cc1C1CC1
InChIInChI=1S/C28H31FN6O3S/c1-39(37,38)35(14-2-13-30)26-16-25-24(15-23(26)19-5-6-19)27(28(31)36)34(33-25)17-18-3-9-21(10-4-18)32-22-11-7-20(29)8-12-22/h3-4,7-12,15-16,19,32H,2,5-6,13-14,17,30H2,1H3,(H2,31,36)
InChIKeyXJHPPMZWQIYHMC-UHFFFAOYSA-N
XLogP4.06
TPSA136.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide with MolForge

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
5F-Cumyl-PINACA
CID 86274158
AB-Chminaca
CID 44206133
App-butinaca
CID 154735174
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
Adb-fubinaca
CID 58124399
N-(1-(Aminocarbonyl)-2-methylpropyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 70969900
N-((1S)-2-Amino-2-oxo-1-(phenylmethyl)ethyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 44206137
N-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride
CID 21252888
5-Fluoro-AB-PINACA
CID 91936927
N-(1-(2-((N-Methylsulfonyl)amino)ethyl)piperidin-4-yl)-1-isopropylindazole-3-carboxamide Maleate
CID 9909343
1H-Indazole-3-carboxamide, N-(1-(aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-
CID 86567357

Frequently Asked Questions

What is the IUPAC name of 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide?
The IUPAC name of 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide (CID 123586587) is 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide.
What is the SMILES notation for 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide?
The canonical SMILES for 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide is CS(=O)(=O)N(CCCN)c1cc2nn(Cc3ccc(Nc4ccc(F)cc4)cc3)c(C(N)=O)c2cc1C1CC1.
What is the InChIKey of 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide?
The InChIKey is XJHPPMZWQIYHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3S/c1-39(37,38)35(14-2-13-30)26-16-25-24(15-23(26)19-5-6-19)27(28(31)36)34(33-25)17-18-3-9-21(10-4-18)32-22-11-7-20(29)8-12-22/h3-4,7-12,15-16,19,32H,2,5-6,13-14,17,30H2,1H3,(H2,31,36).
What are the key properties of 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide?
6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide is sourced from PubChem (CID 123586587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).