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

C51H38Cl2F2N8O2 — CID 118212971

IUPACN-[(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
SMILESCc1cc2[nH]cc(Cl)c2cc1CNC(=O)c1ccnc(Cc2ccc3ncc(F)cc3c2)c1.O=C(NCc1c[nH]c2ccc(Cl)cc12)c1ccnc(Cc2ccc3ncc(F)cc3c2)c1
InChIInChI=1S/C26H20ClFN4O.C25H18ClFN4O/c1-15-6-25-22(23(27)14-31-25)11-19(15)12-32-26(33)17-4-5-29-21(10-17)8-16-2-3-24-18(7-16)9-20(28)13-30-24;26-19-2-4-24-22(11-19)18(12-29-24)13-31-25(32)16-5-6-28-21(10-16)8-15-1-3-23-17(7-15)9-20(27)14-30-23/h2-7,9-11,13-14,31H,8,12H2,1H3,(H,32,33);1-7,9-12,14,29H,8,13H2,(H,31,32)
InChIKeyPFOWSNBCAPNGHZ-UHFFFAOYSA-N
MW903.82 g/mol
LogP11.16
Rot. Bonds10

About 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

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 (PubChem CID 118212971) has the molecular formula C51H38Cl2F2N8O2 and a molecular weight of 903.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID118212971
Molecular FormulaC51H38Cl2F2N8O2
Molecular Weight903.82 g/mol
Exact Mass902.25
IUPAC NameN-[(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
SMILESCc1cc2[nH]cc(Cl)c2cc1CNC(=O)c1ccnc(Cc2ccc3ncc(F)cc3c2)c1.O=C(NCc1c[nH]c2ccc(Cl)cc12)c1ccnc(Cc2ccc3ncc(F)cc3c2)c1
InChIInChI=1S/C26H20ClFN4O.C25H18ClFN4O/c1-15-6-25-22(23(27)14-31-25)11-19(15)12-32-26(33)17-4-5-29-21(10-17)8-16-2-3-24-18(7-16)9-20(28)13-30-24;26-19-2-4-24-22(11-19)18(12-29-24)13-31-25(32)16-5-6-28-21(10-16)8-15-1-3-23-17(7-15)9-20(27)14-30-23/h2-7,9-11,13-14,31H,8,12H2,1H3,(H,32,33);1-7,9-12,14,29H,8,13H2,(H,31,32)
InChIKeyPFOWSNBCAPNGHZ-UHFFFAOYSA-N
XLogP11.16
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.82
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2[nH]cc(Cl)c2cc1CNC(=O)c1ccnc(Cc2ccc3ncc(F)cc3c2)c1.O=C(NCc1c[nH]c2ccc(Cl)cc12)c1ccnc(Cc2ccc3ncc(F)cc3c2)c1.
What is the InChIKey of 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?
The InChIKey is PFOWSNBCAPNGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O.C25H18ClFN4O/c1-15-6-25-22(23(27)14-31-25)11-19(15)12-32-26(33)17-4-5-29-21(10-17)8-16-2-3-24-18(7-16)9-20(28)13-30-24;26-19-2-4-24-22(11-19)18(12-29-24)13-31-25(32)16-5-6-28-21(10-16)8-15-1-3-23-17(7-15)9-20(27)14-30-23/h2-7,9-11,13-14,31H,8,12H2,1H3,(H,32,33);1-7,9-12,14,29H,8,13H2,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 903.82 g/mol, XLogP of 11.16, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118212971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).