N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

C28H32F2N4O2 — CID 138670819

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H32F2N4O2/c29-26(30)18-36-27-11-8-20-13-16-34(17-25(20)33-27)15-12-19-6-9-21(10-7-19)32-28(35)23-3-1-5-24-22(23)4-2-14-31-24/h1-5,8,11,14,19,21,26H,6-7,9-10,12-13,15-18H2,(H,32,35)
InChIKeyNTVRUBIWHSZDEQ-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.01
Rot. Bonds8

About N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138670819) has the molecular formula C28H32F2N4O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138670819
Molecular FormulaC28H32F2N4O2
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H32F2N4O2/c29-26(30)18-36-27-11-8-20-13-16-34(17-25(20)33-27)15-12-19-6-9-21(10-7-19)32-28(35)23-3-1-5-24-22(23)4-2-14-31-24/h1-5,8,11,14,19,21,26H,6-7,9-10,12-13,15-18H2,(H,32,35)
InChIKeyNTVRUBIWHSZDEQ-UHFFFAOYSA-N
XLogP5.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138670819) is N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is NTVRUBIWHSZDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O2/c29-26(30)18-36-27-11-8-20-13-16-34(17-25(20)33-27)15-12-19-6-9-21(10-7-19)32-28(35)23-3-1-5-24-22(23)4-2-14-31-24/h1-5,8,11,14,19,21,26H,6-7,9-10,12-13,15-18H2,(H,32,35).
What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138670819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).