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

C54H38Cl2F2N10O3 — CID 130428209

IUPAC6-[[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
SMILESCc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c(-c6cc(C(=O)NCc7cc8c(Cl)c[nH]c8cc7F)cc(Cc7cc(C(N)=O)c8ncc(C)cc8c7)n6)[nH]c5cc4F)ccn3)cc2c1
InChIInChI=1S/C54H38Cl2F2N10O3/c1-26-5-31-7-28(9-34(20-59)49(31)63-21-26)10-37-13-30(3-4-61-37)53(70)65-24-36-16-40-46(19-44(36)58)68-51(48(40)56)47-17-33(54(71)66-23-35-15-39-42(55)25-62-45(39)18-43(35)57)14-38(67-47)11-29-8-32-6-27(2)22-64-50(32)41(12-29)52(60)69/h3-9,12-19,21-22,25,62,68H,10-11,23-24H2,1-2H3,(H2,60,69)(H,65,70)(H,66,71)
InChIKeyRCDYVSLCWOPINZ-UHFFFAOYSA-N
MW983.87 g/mol
LogP10.42
Rot. Bonds12

About 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

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 (PubChem CID 130428209) has the molecular formula C54H38Cl2F2N10O3 and a molecular weight of 983.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID130428209
Molecular FormulaC54H38Cl2F2N10O3
Molecular Weight983.87 g/mol
Exact Mass982.25
IUPAC Name6-[[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
SMILESCc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c(-c6cc(C(=O)NCc7cc8c(Cl)c[nH]c8cc7F)cc(Cc7cc(C(N)=O)c8ncc(C)cc8c7)n6)[nH]c5cc4F)ccn3)cc2c1
InChIInChI=1S/C54H38Cl2F2N10O3/c1-26-5-31-7-28(9-34(20-59)49(31)63-21-26)10-37-13-30(3-4-61-37)53(70)65-24-36-16-40-46(19-44(36)58)68-51(48(40)56)47-17-33(54(71)66-23-35-15-39-42(55)25-62-45(39)18-43(35)57)14-38(67-47)11-29-8-32-6-27(2)22-64-50(32)41(12-29)52(60)69/h3-9,12-19,21-22,25,62,68H,10-11,23-24H2,1-2H3,(H2,60,69)(H,65,70)(H,66,71)
InChIKeyRCDYVSLCWOPINZ-UHFFFAOYSA-N
XLogP10.42
TPSA208.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.87
LogP ≤ 510.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c(-c6cc(C(=O)NCc7cc8c(Cl)c[nH]c8cc7F)cc(Cc7cc(C(N)=O)c8ncc(C)cc8c7)n6)[nH]c5cc4F)ccn3)cc2c1.
What is the InChIKey of 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?
The InChIKey is RCDYVSLCWOPINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38Cl2F2N10O3/c1-26-5-31-7-28(9-34(20-59)49(31)63-21-26)10-37-13-30(3-4-61-37)53(70)65-24-36-16-40-46(19-44(36)58)68-51(48(40)56)47-17-33(54(71)66-23-35-15-39-42(55)25-62-45(39)18-43(35)57)14-38(67-47)11-29-8-32-6-27(2)22-64-50(32)41(12-29)52(60)69/h3-9,12-19,21-22,25,62,68H,10-11,23-24H2,1-2H3,(H2,60,69)(H,65,70)(H,66,71).
What are the key properties of 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?
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 has a molecular weight of 983.87 g/mol, XLogP of 10.42, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130428209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).