(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

C81H59Cl3F3N15O4 — CID 157143690

IUPAC(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
SMILESCc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)O)ccn3)cc2c1.NCc1ccc2[nH]cc(Cl)c2c1F
InChIInChI=1S/2C27H19ClFN5O.C18H13N3O2.C9H8ClFN2/c2*1-15-6-19-7-16(8-20(11-30)26(19)33-12-15)9-21-10-17(4-5-31-21)27(35)34-13-18-2-3-23-24(25(18)29)22(28)14-32-23;1-11-4-14-5-12(6-15(9-19)17(14)21-10-11)7-16-8-13(18(22)23)2-3-20-16;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7/h2*2-8,10,12,14,32H,9,13H2,1H3,(H,34,35);2-6,8,10H,7H2,1H3,(H,22,23);1-2,4,13H,3,12H2
InChIKeyAKLWJYQUCFOFMG-UHFFFAOYSA-N
MW1469.82 g/mol
LogP16.73
Rot. Bonds14

About (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

(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 (PubChem CID 157143690) has the molecular formula C81H59Cl3F3N15O4 and a molecular weight of 1469.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157143690
Molecular FormulaC81H59Cl3F3N15O4
Molecular Weight1469.82 g/mol
Exact Mass1467.39
IUPAC Name(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
SMILESCc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)O)ccn3)cc2c1.NCc1ccc2[nH]cc(Cl)c2c1F
InChIInChI=1S/2C27H19ClFN5O.C18H13N3O2.C9H8ClFN2/c2*1-15-6-19-7-16(8-20(11-30)26(19)33-12-15)9-21-10-17(4-5-31-21)27(35)34-13-18-2-3-23-24(25(18)29)22(28)14-32-23;1-11-4-14-5-12(6-15(9-19)17(14)21-10-11)7-16-8-13(18(22)23)2-3-20-16;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7/h2*2-8,10,12,14,32H,9,13H2,1H3,(H,34,35);2-6,8,10H,7H2,1H3,(H,22,23);1-2,4,13H,3,12H2
InChIKeyAKLWJYQUCFOFMG-UHFFFAOYSA-N
XLogP16.73
TPSA317.60 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001469.82
LogP ≤ 516.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (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 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
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
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
(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
bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-6-methyl-1H-indol-5-yl)methanamine
CID 157126740
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)O)ccn3)cc2c1.NCc1ccc2[nH]cc(Cl)c2c1F.
What is the InChIKey of (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?
The InChIKey is AKLWJYQUCFOFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H19ClFN5O.C18H13N3O2.C9H8ClFN2/c2*1-15-6-19-7-16(8-20(11-30)26(19)33-12-15)9-21-10-17(4-5-31-21)27(35)34-13-18-2-3-23-24(25(18)29)22(28)14-32-23;1-11-4-14-5-12(6-15(9-19)17(14)21-10-11)7-16-8-13(18(22)23)2-3-20-16;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7/h2*2-8,10,12,14,32H,9,13H2,1H3,(H,34,35);2-6,8,10H,7H2,1H3,(H,22,23);1-2,4,13H,3,12H2.
What are the key properties of (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?
(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 has a molecular weight of 1469.82 g/mol, XLogP of 16.73, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157143690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).