(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

C82H63Cl3F3N15O4 — CID 157090696

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;methane
SMILESC.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
InChIInChI=1S/2C27H19ClFN5O.C18H13N3O2.C9H8ClFN2.CH4/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;1H4
InChIKeyAEPZLRPHEMQOTQ-UHFFFAOYSA-N
MW1485.86 g/mol
LogP17.36
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;methane

(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 (PubChem CID 157090696) has the molecular formula C82H63Cl3F3N15O4 and a molecular weight of 1485.86 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;methane.

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;methane
PubChem CID157090696
Molecular FormulaC82H63Cl3F3N15O4
Molecular Weight1485.86 g/mol
Exact Mass1483.42
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;methane
SMILESC.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
InChIInChI=1S/2C27H19ClFN5O.C18H13N3O2.C9H8ClFN2.CH4/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;1H4
InChIKeyAEPZLRPHEMQOTQ-UHFFFAOYSA-N
XLogP17.36
TPSA317.60 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001485.86
LogP ≤ 517.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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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;methane?
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;methane (CID 157090696) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is AEPZLRPHEMQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H19ClFN5O.C18H13N3O2.C9H8ClFN2.CH4/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;1H4.
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;methane?
(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 has a molecular weight of 1485.86 g/mol, XLogP of 17.36, 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;methane is sourced from PubChem (CID 157090696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).