5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

C49H38F3N7O2 — CID 91139266

IUPAC5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESCc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)c3nc(C(=O)Nc4ccc(CN5CCCC5)cn4)ccc23)ccc1-c1cccc2ccc(C(=O)Nc3ccccn3)nc12
InChIInChI=1S/C49H38F3N7O2/c1-30-26-34(14-16-36(30)39-11-7-8-32-15-20-41(55-45(32)39)47(60)57-43-12-2-3-23-53-43)37-17-18-38(33-9-6-10-35(27-33)49(50,51)52)46-40(37)19-21-42(56-46)48(61)58-44-22-13-31(28-54-44)29-59-24-4-5-25-59/h2-3,6-23,26-28H,4-5,24-25,29H2,1H3,(H,53,57,60)(H,54,58,61)
InChIKeyJQNOBKSOSQHANP-UHFFFAOYSA-N
MW813.88 g/mol
LogP11.00
Rot. Bonds9

About 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (PubChem CID 91139266) has the molecular formula C49H38F3N7O2 and a molecular weight of 813.88 g/mol. Its IUPAC name is 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
PubChem CID91139266
Molecular FormulaC49H38F3N7O2
Molecular Weight813.88 g/mol
Exact Mass813.30
IUPAC Name5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESCc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)c3nc(C(=O)Nc4ccc(CN5CCCC5)cn4)ccc23)ccc1-c1cccc2ccc(C(=O)Nc3ccccn3)nc12
InChIInChI=1S/C49H38F3N7O2/c1-30-26-34(14-16-36(30)39-11-7-8-32-15-20-41(55-45(32)39)47(60)57-43-12-2-3-23-53-43)37-17-18-38(33-9-6-10-35(27-33)49(50,51)52)46-40(37)19-21-42(56-46)48(61)58-44-22-13-31(28-54-44)29-59-24-4-5-25-59/h2-3,6-23,26-28H,4-5,24-25,29H2,1H3,(H,53,57,60)(H,54,58,61)
InChIKeyJQNOBKSOSQHANP-UHFFFAOYSA-N
XLogP11.00
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.88
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide with MolForge

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Related Compounds

Gsk2816126
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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The IUPAC name of 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (CID 91139266) is 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is Cc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)c3nc(C(=O)Nc4ccc(CN5CCCC5)cn4)ccc23)ccc1-c1cccc2ccc(C(=O)Nc3ccccn3)nc12.
What is the InChIKey of 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The InChIKey is JQNOBKSOSQHANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38F3N7O2/c1-30-26-34(14-16-36(30)39-11-7-8-32-15-20-41(55-45(32)39)47(60)57-43-12-2-3-23-53-43)37-17-18-38(33-9-6-10-35(27-33)49(50,51)52)46-40(37)19-21-42(56-46)48(61)58-44-22-13-31(28-54-44)29-59-24-4-5-25-59/h2-3,6-23,26-28H,4-5,24-25,29H2,1H3,(H,53,57,60)(H,54,58,61).
What are the key properties of 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide has a molecular weight of 813.88 g/mol, XLogP of 11.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-4-[2-(pyridin-2-ylcarbamoyl)quinolin-8-yl]phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 91139266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).