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

C55H52Cl2F2N8O7S2 — CID 159223251

IUPAC(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate
SMILESC.C.COC(=O)c1ccnc(Cc2cnc3ccc(S(C)(=O)=O)cc3c2)c1.CS(=O)(=O)c1ccc2ncc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/C26H20ClFN4O3S.C18H16N2O4S.C9H8ClFN2.2CH4/c1-36(34,35)20-2-3-24-17(9-20)6-15(12-30-24)7-19-8-16(4-5-29-19)26(33)32-13-18-10-21-22(27)14-31-25(21)11-23(18)28;1-24-18(21)13-5-6-19-15(9-13)8-12-7-14-10-16(25(2,22)23)3-4-17(14)20-11-12;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;;/h2-6,8-12,14,31H,7,13H2,1H3,(H,32,33);3-7,9-11H,8H2,1-2H3;1-2,4,13H,3,12H2;2*1H4
InChIKeyKRYRAXJORJNGHQ-UHFFFAOYSA-N
MW1110.11 g/mol
LogP10.93
Rot. Bonds11

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

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate (PubChem CID 159223251) has the molecular formula C55H52Cl2F2N8O7S2 and a molecular weight of 1110.11 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate
PubChem CID159223251
Molecular FormulaC55H52Cl2F2N8O7S2
Molecular Weight1110.11 g/mol
Exact Mass1108.27
IUPAC Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate
SMILESC.C.COC(=O)c1ccnc(Cc2cnc3ccc(S(C)(=O)=O)cc3c2)c1.CS(=O)(=O)c1ccc2ncc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/C26H20ClFN4O3S.C18H16N2O4S.C9H8ClFN2.2CH4/c1-36(34,35)20-2-3-24-17(9-20)6-15(12-30-24)7-19-8-16(4-5-29-19)26(33)32-13-18-10-21-22(27)14-31-25(21)11-23(18)28;1-24-18(21)13-5-6-19-15(9-13)8-12-7-14-10-16(25(2,22)23)3-4-17(14)20-11-12;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;;/h2-6,8-12,14,31H,7,13H2,1H3,(H,32,33);3-7,9-11H,8H2,1-2H3;1-2,4,13H,3,12H2;2*1H4
InChIKeyKRYRAXJORJNGHQ-UHFFFAOYSA-N
XLogP10.93
TPSA232.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.11
LogP ≤ 510.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[(3-piperidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylate;piperidine
CID 162232594
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[6-(methylaminomethyl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 144881115
tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane
CID 145222296
2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride
CID 118213068
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-chloroisoquinolin-3-yl)methyl]pyridine-4-carboxamide
CID 146325929
N-[(3-chloro-1H-indol-5-yl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213098
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide
CID 118665105
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
CID 160878239
6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide
CID 146325917
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 134178028
N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide
CID 138690495
methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 145002059

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate?
The IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate (CID 159223251) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate?
The canonical SMILES for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate is C.C.COC(=O)c1ccnc(Cc2cnc3ccc(S(C)(=O)=O)cc3c2)c1.CS(=O)(=O)c1ccc2ncc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F.
What is the InChIKey of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate?
The InChIKey is KRYRAXJORJNGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O3S.C18H16N2O4S.C9H8ClFN2.2CH4/c1-36(34,35)20-2-3-24-17(9-20)6-15(12-30-24)7-19-8-16(4-5-29-19)26(33)32-13-18-10-21-22(27)14-31-25(21)11-23(18)28;1-24-18(21)13-5-6-19-15(9-13)8-12-7-14-10-16(25(2,22)23)3-4-17(14)20-11-12;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;;/h2-6,8-12,14,31H,7,13H2,1H3,(H,32,33);3-7,9-11H,8H2,1-2H3;1-2,4,13H,3,12H2;2*1H4.
What are the key properties of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate?
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate has a molecular weight of 1110.11 g/mol, XLogP of 10.93, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 159223251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).