N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide

C26H23F2N5O2 — CID 151114197

IUPACN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCCN4)cc12
InChIInChI=1S/C26H23F2N5O2/c27-26(28)12-19(13-29)33(15-26)24(34)14-32-25(35)20-7-9-31-23-6-4-17(11-21(20)23)16-3-5-22-18(10-16)2-1-8-30-22/h3-7,9-11,19,30H,1-2,8,12,14-15H2,(H,32,35)
InChIKeyMQUPUPPTVPDIRJ-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.75
Rot. Bonds4

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide (PubChem CID 151114197) has the molecular formula C26H23F2N5O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide
PubChem CID151114197
Molecular FormulaC26H23F2N5O2
Molecular Weight475.50 g/mol
Exact Mass475.18
IUPAC NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCCN4)cc12
InChIInChI=1S/C26H23F2N5O2/c27-26(28)12-19(13-29)33(15-26)24(34)14-32-25(35)20-7-9-31-23-6-4-17(11-21(20)23)16-3-5-22-18(10-16)2-1-8-30-22/h3-7,9-11,19,30H,1-2,8,12,14-15H2,(H,32,35)
InChIKeyMQUPUPPTVPDIRJ-UHFFFAOYSA-N
XLogP3.75
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide (CID 151114197) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCCN4)cc12.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide?
The InChIKey is MQUPUPPTVPDIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2/c27-26(28)12-19(13-29)33(15-26)24(34)14-32-25(35)20-7-9-31-23-6-4-17(11-21(20)23)16-3-5-22-18(10-16)2-1-8-30-22/h3-7,9-11,19,30H,1-2,8,12,14-15H2,(H,32,35).
What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide?
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide is sourced from PubChem (CID 151114197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).