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

C76H60Cl3F3N12O4 — CID 158704078

IUPACbis(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
SMILESC.NCc1cc2cc[nH]c2cc1F.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/2C25H18ClFN4O.C16H11ClN2O2.C9H9FN2.CH4/c2*26-20-10-18-7-15(1-2-23(18)30-14-20)8-21-11-17(4-5-28-21)25(32)31-13-19-9-16-3-6-29-24(16)12-22(19)27;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;10-8-4-9-6(1-2-12-9)3-7(8)5-11;/h2*1-7,9-12,14,29H,8,13H2,(H,31,32);1-5,7-9H,6H2,(H,20,21);1-4,12H,5,11H2;1H4
InChIKeyIHWZBXWLTDYRDY-UHFFFAOYSA-N
MW1368.75 g/mol
LogP16.82
Rot. Bonds14

About 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

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 (PubChem CID 158704078) has the molecular formula C76H60Cl3F3N12O4 and a molecular weight of 1368.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158704078
Molecular FormulaC76H60Cl3F3N12O4
Molecular Weight1368.75 g/mol
Exact Mass1366.39
IUPAC Namebis(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
SMILESC.NCc1cc2cc[nH]c2cc1F.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/2C25H18ClFN4O.C16H11ClN2O2.C9H9FN2.CH4/c2*26-20-10-18-7-15(1-2-23(18)30-14-20)8-21-11-17(4-5-28-21)25(32)31-13-19-9-16-3-6-29-24(16)12-22(19)27;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;10-8-4-9-6(1-2-12-9)3-7(8)5-11;/h2*1-7,9-12,14,29H,8,13H2,(H,31,32);1-5,7-9H,6H2,(H,20,21);1-4,12H,5,11H2;1H4
InChIKeyIHWZBXWLTDYRDY-UHFFFAOYSA-N
XLogP16.82
TPSA246.23 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.75
LogP ≤ 516.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 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 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
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;5-(4-benzylpiperidine-1-carbonyl)-N-methylidene-1H-indole-3-carboxamide;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 91147509
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
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 157792691
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane
CID 158440791
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane
CID 159581838
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
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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.NCc1cc2cc[nH]c2cc1F.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1cc2cc[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of 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?
The InChIKey is IHWZBXWLTDYRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H18ClFN4O.C16H11ClN2O2.C9H9FN2.CH4/c2*26-20-10-18-7-15(1-2-23(18)30-14-20)8-21-11-17(4-5-28-21)25(32)31-13-19-9-16-3-6-29-24(16)12-22(19)27;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;10-8-4-9-6(1-2-12-9)3-7(8)5-11;/h2*1-7,9-12,14,29H,8,13H2,(H,31,32);1-5,7-9H,6H2,(H,20,21);1-4,12H,5,11H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 1368.75 g/mol, XLogP of 16.82, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158704078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).