2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide

C27H24F2N4O — CID 58154754

IUPAC2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide
SMILESO=C(Nc1ccc(CN2CCCC2)cn1)c1cccc2ccc(-c3cccc(C(F)F)c3)nc12
InChIInChI=1S/C27H24F2N4O/c28-26(29)21-7-3-6-20(15-21)23-11-10-19-5-4-8-22(25(19)31-23)27(34)32-24-12-9-18(16-30-24)17-33-13-1-2-14-33/h3-12,15-16,26H,1-2,13-14,17H2,(H,30,32,34)
InChIKeyCUSRRQQRWBGGEG-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.08
Rot. Bonds6

About 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide

2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide (PubChem CID 58154754) has the molecular formula C27H24F2N4O and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide
PubChem CID58154754
Molecular FormulaC27H24F2N4O
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide
SMILESO=C(Nc1ccc(CN2CCCC2)cn1)c1cccc2ccc(-c3cccc(C(F)F)c3)nc12
InChIInChI=1S/C27H24F2N4O/c28-26(29)21-7-3-6-20(15-21)23-11-10-19-5-4-8-22(25(19)31-23)27(34)32-24-12-9-18(16-30-24)17-33-13-1-2-14-33/h3-12,15-16,26H,1-2,13-14,17H2,(H,30,32,34)
InChIKeyCUSRRQQRWBGGEG-UHFFFAOYSA-N
XLogP6.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide (CID 58154754) is 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide is O=C(Nc1ccc(CN2CCCC2)cn1)c1cccc2ccc(-c3cccc(C(F)F)c3)nc12.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide?
The InChIKey is CUSRRQQRWBGGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O/c28-26(29)21-7-3-6-20(15-21)23-11-10-19-5-4-8-22(25(19)31-23)27(34)32-24-12-9-18(16-30-24)17-33-13-1-2-14-33/h3-12,15-16,26H,1-2,13-14,17H2,(H,30,32,34).
What are the key properties of 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide?
2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide is sourced from PubChem (CID 58154754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).