2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride

C54H42Cl5F3N10O3 — CID 157051368

IUPAC2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride
SMILESC.Cl.N#Cc1cc(Cc2cc(C(=O)NCc3ccc4[nH]cc(Cl)c4c3F)ccn2)cc2cc(Cl)cnc12.N#Cc1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.NCc1ccc2[nH]cc(Cl)c2c1F.[2H]CF
InChIInChI=1S/C26H16Cl2FN5O.C17H10ClN3O2.C9H8ClFN2.CH3F.CH4.ClH/c27-19-8-17-5-14(6-18(10-30)25(17)33-12-19)7-20-9-15(3-4-31-20)26(35)34-11-16-1-2-22-23(24(16)29)21(28)13-32-22;18-14-6-12-3-10(4-13(8-19)16(12)21-9-14)5-15-7-11(17(22)23)1-2-20-15;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7;1-2;;/h1-6,8-9,12-13,32H,7,11H2,(H,34,35);1-4,6-7,9H,5H2,(H,22,23);1-2,4,13H,3,12H2;1H3;1H4;1H/i;;;1D;;
InChIKeyVSRZZWAJKQSTTG-DLWAKCFRSA-N
MW1114.26 g/mol
LogP13.46
Rot. Bonds9

About 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride

2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride (PubChem CID 157051368) has the molecular formula C54H42Cl5F3N10O3 and a molecular weight of 1114.26 g/mol. Its IUPAC name is 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride.

Molecular Properties

Compound Name2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride
PubChem CID157051368
Molecular FormulaC54H42Cl5F3N10O3
Molecular Weight1114.26 g/mol
Exact Mass1111.19
IUPAC Name2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride
SMILESC.Cl.N#Cc1cc(Cc2cc(C(=O)NCc3ccc4[nH]cc(Cl)c4c3F)ccn2)cc2cc(Cl)cnc12.N#Cc1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.NCc1ccc2[nH]cc(Cl)c2c1F.[2H]CF
InChIInChI=1S/C26H16Cl2FN5O.C17H10ClN3O2.C9H8ClFN2.CH3F.CH4.ClH/c27-19-8-17-5-14(6-18(10-30)25(17)33-12-19)7-20-9-15(3-4-31-20)26(35)34-11-16-1-2-22-23(24(16)29)21(28)13-32-22;18-14-6-12-3-10(4-13(8-19)16(12)21-9-14)5-15-7-11(17(22)23)1-2-20-15;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7;1-2;;/h1-6,8-9,12-13,32H,7,11H2,(H,34,35);1-4,6-7,9H,5H2,(H,22,23);1-2,4,13H,3,12H2;1H3;1H4;1H/i;;;1D;;
InChIKeyVSRZZWAJKQSTTG-DLWAKCFRSA-N
XLogP13.46
TPSA223.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.26
LogP ≤ 513.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride with MolForge

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Related Compounds

US10023557, Example 314
CID 124182080
US10023557, Example 222
CID 124182922
US10023557, Example 221
CID 124183146
US10023557, Example 315
CID 124183344
6-[[6-[3-chloro-5-[[[2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-fluoro-1H-indol-2-yl]-4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxamide
CID 130428209
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide
CID 154505227
benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole
CID 67701830
N-[(5-chloro-1H-indol-3-yl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide;N-[(3-chloro-6-methyl-1H-indol-5-yl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118212971
1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde
CID 145222289
5-(aminomethyl)-6-methylpyridin-2-amine;N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 157058245
1-[(3-Chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;methane
CID 157065226
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride?
The IUPAC name of 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride (CID 157051368) is 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride.
What is the SMILES notation for 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride?
The canonical SMILES for 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride is C.Cl.N#Cc1cc(Cc2cc(C(=O)NCc3ccc4[nH]cc(Cl)c4c3F)ccn2)cc2cc(Cl)cnc12.N#Cc1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.NCc1ccc2[nH]cc(Cl)c2c1F.[2H]CF.
What is the InChIKey of 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride?
The InChIKey is VSRZZWAJKQSTTG-DLWAKCFRSA-N. The full InChI is InChI=1S/C26H16Cl2FN5O.C17H10ClN3O2.C9H8ClFN2.CH3F.CH4.ClH/c27-19-8-17-5-14(6-18(10-30)25(17)33-12-19)7-20-9-15(3-4-31-20)26(35)34-11-16-1-2-22-23(24(16)29)21(28)13-32-22;18-14-6-12-3-10(4-13(8-19)16(12)21-9-14)5-15-7-11(17(22)23)1-2-20-15;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7;1-2;;/h1-6,8-9,12-13,32H,7,11H2,(H,34,35);1-4,6-7,9H,5H2,(H,22,23);1-2,4,13H,3,12H2;1H3;1H4;1H/i;;;1D;;.
What are the key properties of 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride?
2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride has a molecular weight of 1114.26 g/mol, XLogP of 13.46, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;deuterio(fluoro)methane;methane;hydrochloride is sourced from PubChem (CID 157051368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).