N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide

C24H24F2N4O3 — CID 170539743

IUPACN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OC3CCC(F)(F)CC3)cc12
InChIInChI=1S/C24H24F2N4O3/c25-24(26)6-3-16(4-7-24)33-17-1-2-20-19(11-17)18(5-8-28-20)23(32)29-13-22(31)30-15(12-27)9-14-10-21(14)30/h1-2,5,8,11,14-16,21H,3-4,6-7,9-10,13H2,(H,29,32)/t14-,15+,21+/m1/s1
InChIKeyNCGRKPMLHWERDQ-WIEQDCTASA-N
MW454.48 g/mol
LogP3.43
Rot. Bonds5

About N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide

N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide (PubChem CID 170539743) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide
PubChem CID170539743
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OC3CCC(F)(F)CC3)cc12
InChIInChI=1S/C24H24F2N4O3/c25-24(26)6-3-16(4-7-24)33-17-1-2-20-19(11-17)18(5-8-28-20)23(32)29-13-22(31)30-15(12-27)9-14-10-21(14)30/h1-2,5,8,11,14-16,21H,3-4,6-7,9-10,13H2,(H,29,32)/t14-,15+,21+/m1/s1
InChIKeyNCGRKPMLHWERDQ-WIEQDCTASA-N
XLogP3.43
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide?
The IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide (CID 170539743) is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OC3CCC(F)(F)CC3)cc12.
What is the InChIKey of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide?
The InChIKey is NCGRKPMLHWERDQ-WIEQDCTASA-N. The full InChI is InChI=1S/C24H24F2N4O3/c25-24(26)6-3-16(4-7-24)33-17-1-2-20-19(11-17)18(5-8-28-20)23(32)29-13-22(31)30-15(12-27)9-14-10-21(14)30/h1-2,5,8,11,14-16,21H,3-4,6-7,9-10,13H2,(H,29,32)/t14-,15+,21+/m1/s1.
What are the key properties of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide?
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(4,4-difluorocyclohexyl)oxyquinoline-4-carboxamide is sourced from PubChem (CID 170539743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).