N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid

C29H32F3N5O6S — CID 162621346

IUPACN-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid
SMILESCOc1c(N)cc(C(F)(F)F)cc1NS(C)(=O)=O.Cn1c(C(=O)O)cc2cccc(Oc3ccnc(CN4CCCC4)c3)c21
InChIInChI=1S/C20H21N3O3.C9H11F3N2O3S/c1-22-17(20(24)25)11-14-5-4-6-18(19(14)22)26-16-7-8-21-15(12-16)13-23-9-2-3-10-23;1-17-8-6(13)3-5(9(10,11)12)4-7(8)14-18(2,15)16/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,25);3-4,14H,13H2,1-2H3
InChIKeyZXYMLUIYJGJTQP-UHFFFAOYSA-N
MW635.67 g/mol
LogP5.33
Rot. Bonds8

About N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid

N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid (PubChem CID 162621346) has the molecular formula C29H32F3N5O6S and a molecular weight of 635.67 g/mol. Its IUPAC name is N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid.

Molecular Properties

Compound NameN-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid
PubChem CID162621346
Molecular FormulaC29H32F3N5O6S
Molecular Weight635.67 g/mol
Exact Mass635.20
IUPAC NameN-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid
SMILESCOc1c(N)cc(C(F)(F)F)cc1NS(C)(=O)=O.Cn1c(C(=O)O)cc2cccc(Oc3ccnc(CN4CCCC4)c3)c21
InChIInChI=1S/C20H21N3O3.C9H11F3N2O3S/c1-22-17(20(24)25)11-14-5-4-6-18(19(14)22)26-16-7-8-21-15(12-16)13-23-9-2-3-10-23;1-17-8-6(13)3-5(9(10,11)12)4-7(8)14-18(2,15)16/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,25);3-4,14H,13H2,1-2H3
InChIKeyZXYMLUIYJGJTQP-UHFFFAOYSA-N
XLogP5.33
TPSA149.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid
CID 172734688
7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
CID 23540363
1-methyl-7-[[2-(methylaminomethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid
CID 22025182
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide
CID 11949922
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10460590
3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid
CID 172777306
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10394904
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide
CID 87420721
3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
CID 140523818
7-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1-methylindole-2-carboxamide
CID 23540351
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate
CID 67217052

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid?
The IUPAC name of N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid (CID 162621346) is N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid.
What is the SMILES notation for N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid?
The canonical SMILES for N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid is COc1c(N)cc(C(F)(F)F)cc1NS(C)(=O)=O.Cn1c(C(=O)O)cc2cccc(Oc3ccnc(CN4CCCC4)c3)c21.
What is the InChIKey of N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid?
The InChIKey is ZXYMLUIYJGJTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.C9H11F3N2O3S/c1-22-17(20(24)25)11-14-5-4-6-18(19(14)22)26-16-7-8-21-15(12-16)13-23-9-2-3-10-23;1-17-8-6(13)3-5(9(10,11)12)4-7(8)14-18(2,15)16/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,25);3-4,14H,13H2,1-2H3.
What are the key properties of N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid?
N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid has a molecular weight of 635.67 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]methanesulfonamide;1-methyl-7-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]indole-2-carboxylic acid is sourced from PubChem (CID 162621346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).