N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate

C82H72Cl3F3N12O10S3 — CID 159060870

IUPACN-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(C)cc3c2)c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5c(cc4F)NCC5Cl)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/C27H24ClFN4O3S.C27H22ClFN4O3S.C19H18N2O4S.C9H8ClFN2/c2*1-15-5-18-6-16(8-25(37(2,35)36)26(18)32-12-15)7-20-9-17(3-4-30-20)27(34)33-13-19-10-21-22(28)14-31-24(21)11-23(19)29;1-12-6-15-7-13(9-17(26(3,23)24)18(15)21-11-12)8-16-10-14(4-5-20-16)19(22)25-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h3-6,8-12,22,31H,7,13-14H2,1-2H3,(H,33,34);3-6,8-12,14,31H,7,13H2,1-2H3,(H,33,34);4-7,9-11H,8H2,1-3H3;1-2,4,13H,3,12H2
InChIKeyJYLJLTJRUSMVPH-UHFFFAOYSA-N
MW1645.11 g/mol
LogP14.98
Rot. Bonds17

About N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate

N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate (PubChem CID 159060870) has the molecular formula C82H72Cl3F3N12O10S3 and a molecular weight of 1645.11 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate
PubChem CID159060870
Molecular FormulaC82H72Cl3F3N12O10S3
Molecular Weight1645.11 g/mol
Exact Mass1642.37
IUPAC NameN-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(C)cc3c2)c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5c(cc4F)NCC5Cl)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/C27H24ClFN4O3S.C27H22ClFN4O3S.C19H18N2O4S.C9H8ClFN2/c2*1-15-5-18-6-16(8-25(37(2,35)36)26(18)32-12-15)7-20-9-17(3-4-30-20)27(34)33-13-19-10-21-22(28)14-31-24(21)11-23(19)29;1-12-6-15-7-13(9-17(26(3,23)24)18(15)21-11-12)8-16-10-14(4-5-20-16)19(22)25-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h3-6,8-12,22,31H,7,13-14H2,1-2H3,(H,33,34);3-6,8-12,14,31H,7,13H2,1-2H3,(H,33,34);4-7,9-11H,8H2,1-3H3;1-2,4,13H,3,12H2
InChIKeyJYLJLTJRUSMVPH-UHFFFAOYSA-N
XLogP14.98
TPSA333.89 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.11
LogP ≤ 514.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

2-[[3-[5-(aminomethyl)-3-chloro-6-fluoro-1H-indol-2-yl]-8-methylsulfonylquinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
CID 145222408
(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 157090696
(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 157143690
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 157154634
(6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 157400454
(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
CID 157880813
(6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 157957885
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-methyl-8-sulfamoylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 158140031
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 158314390
bis(2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(6-fluoro-1H-indol-5-yl)methanamine;methane
CID 158704078
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
CID 158721448
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 159121677

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate?
The IUPAC name of N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate (CID 159060870) is N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate?
The canonical SMILES for N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(C)cc3c2)c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5c(cc4F)NCC5Cl)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F.
What is the InChIKey of N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate?
The InChIKey is JYLJLTJRUSMVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3S.C27H22ClFN4O3S.C19H18N2O4S.C9H8ClFN2/c2*1-15-5-18-6-16(8-25(37(2,35)36)26(18)32-12-15)7-20-9-17(3-4-30-20)27(34)33-13-19-10-21-22(28)14-31-24(21)11-23(19)29;1-12-6-15-7-13(9-17(26(3,23)24)18(15)21-11-12)8-16-10-14(4-5-20-16)19(22)25-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h3-6,8-12,22,31H,7,13-14H2,1-2H3,(H,33,34);3-6,8-12,14,31H,7,13H2,1-2H3,(H,33,34);4-7,9-11H,8H2,1-3H3;1-2,4,13H,3,12H2.
What are the key properties of N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate?
N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate has a molecular weight of 1645.11 g/mol, XLogP of 14.98, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-2,3-dihydro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 159060870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).