N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide

C26H20F2N6O2 — CID 152738744

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/c3ccc4[nH]ncc4c3)cc12
InChIInChI=1S/C26H20F2N6O2/c27-26(28)11-19(12-29)34(15-26)24(35)14-31-25(36)20-7-8-30-23-6-4-17(10-21(20)23)2-1-16-3-5-22-18(9-16)13-32-33-22/h1-10,13,19H,11,14-15H2,(H,31,36)(H,32,33)/b2-1+/t19-/m0/s1
InChIKeyZZDVCFOSVOBHHQ-SNDJDQCESA-N
MW486.48 g/mol
LogP3.77
Rot. Bonds5

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide (PubChem CID 152738744) has the molecular formula C26H20F2N6O2 and a molecular weight of 486.48 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide
PubChem CID152738744
Molecular FormulaC26H20F2N6O2
Molecular Weight486.48 g/mol
Exact Mass486.16
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/c3ccc4[nH]ncc4c3)cc12
InChIInChI=1S/C26H20F2N6O2/c27-26(28)11-19(12-29)34(15-26)24(35)14-31-25(36)20-7-8-30-23-6-4-17(10-21(20)23)2-1-16-3-5-22-18(9-16)13-32-33-22/h1-10,13,19H,11,14-15H2,(H,31,36)(H,32,33)/b2-1+/t19-/m0/s1
InChIKeyZZDVCFOSVOBHHQ-SNDJDQCESA-N
XLogP3.77
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide (CID 152738744) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/c3ccc4[nH]ncc4c3)cc12.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide?
The InChIKey is ZZDVCFOSVOBHHQ-SNDJDQCESA-N. The full InChI is InChI=1S/C26H20F2N6O2/c27-26(28)11-19(12-29)34(15-26)24(35)14-31-25(36)20-7-8-30-23-6-4-17(10-21(20)23)2-1-16-3-5-22-18(9-16)13-32-33-22/h1-10,13,19H,11,14-15H2,(H,31,36)(H,32,33)/b2-1+/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide has a molecular weight of 486.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(1H-indazol-5-yl)ethenyl]quinoline-4-carboxamide is sourced from PubChem (CID 152738744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).