N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide

C31H34F4N6O5S — CID 143791038

IUPACN-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide
SMILESCc1cc(NCC(O)(CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)C(F)(F)F)c2cnn(-c3cccc(C(=O)N(C)CC(N)=O)c3)c2c1
InChIInChI=1S/C31H34F4N6O5S/c1-19(2)40(47(45,46)24-10-8-22(32)9-11-24)18-30(44,31(33,34)35)17-37-26-12-20(3)13-27-25(26)15-38-41(27)23-7-5-6-21(14-23)29(43)39(4)16-28(36)42/h5-15,19,37,44H,16-18H2,1-4H3,(H2,36,42)
InChIKeyQMOJBXFMEQBKNF-UHFFFAOYSA-N
MW678.71 g/mol
LogP3.83
Rot. Bonds12

About N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide

N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide (PubChem CID 143791038) has the molecular formula C31H34F4N6O5S and a molecular weight of 678.71 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide
PubChem CID143791038
Molecular FormulaC31H34F4N6O5S
Molecular Weight678.71 g/mol
Exact Mass678.22
IUPAC NameN-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide
SMILESCc1cc(NCC(O)(CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)C(F)(F)F)c2cnn(-c3cccc(C(=O)N(C)CC(N)=O)c3)c2c1
InChIInChI=1S/C31H34F4N6O5S/c1-19(2)40(47(45,46)24-10-8-22(32)9-11-24)18-30(44,31(33,34)35)17-37-26-12-20(3)13-27-25(26)15-38-41(27)23-7-5-6-21(14-23)29(43)39(4)16-28(36)42/h5-15,19,37,44H,16-18H2,1-4H3,(H2,36,42)
InChIKeyQMOJBXFMEQBKNF-UHFFFAOYSA-N
XLogP3.83
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.71
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide (CID 143791038) is N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide is Cc1cc(NCC(O)(CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)C(F)(F)F)c2cnn(-c3cccc(C(=O)N(C)CC(N)=O)c3)c2c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide?
The InChIKey is QMOJBXFMEQBKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N6O5S/c1-19(2)40(47(45,46)24-10-8-22(32)9-11-24)18-30(44,31(33,34)35)17-37-26-12-20(3)13-27-25(26)15-38-41(27)23-7-5-6-21(14-23)29(43)39(4)16-28(36)42/h5-15,19,37,44H,16-18H2,1-4H3,(H2,36,42).
What are the key properties of N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide?
N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide has a molecular weight of 678.71 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide is sourced from PubChem (CID 143791038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).