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

C24H18F2N6O2 — CID 151064274

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4[nH]ncc4c3)cc12
InChIInChI=1S/C24H18F2N6O2/c25-24(26)9-17(10-27)32(13-24)22(33)12-29-23(34)18-5-6-28-21-4-2-15(8-19(18)21)14-1-3-20-16(7-14)11-30-31-20/h1-8,11,17H,9,12-13H2,(H,29,34)(H,30,31)/t17-/m0/s1
InChIKeyMGUQRVCJLYSYAU-KRWDZBQOSA-N
MW460.44 g/mol
LogP3.27
Rot. Bonds4

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide (PubChem CID 151064274) has the molecular formula C24H18F2N6O2 and a molecular weight of 460.44 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide
PubChem CID151064274
Molecular FormulaC24H18F2N6O2
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4[nH]ncc4c3)cc12
InChIInChI=1S/C24H18F2N6O2/c25-24(26)9-17(10-27)32(13-24)22(33)12-29-23(34)18-5-6-28-21-4-2-15(8-19(18)21)14-1-3-20-16(7-14)11-30-31-20/h1-8,11,17H,9,12-13H2,(H,29,34)(H,30,31)/t17-/m0/s1
InChIKeyMGUQRVCJLYSYAU-KRWDZBQOSA-N
XLogP3.27
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(1H-indazol-5-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide (CID 151064274) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4[nH]ncc4c3)cc12.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide?
The InChIKey is MGUQRVCJLYSYAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H18F2N6O2/c25-24(26)9-17(10-27)32(13-24)22(33)12-29-23(34)18-5-6-28-21-4-2-15(8-19(18)21)14-1-3-20-16(7-14)11-30-31-20/h1-8,11,17H,9,12-13H2,(H,29,34)(H,30,31)/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1H-indazol-5-yl)quinoline-4-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 3.27, 4 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-(1H-indazol-5-yl)quinoline-4-carboxamide is sourced from PubChem (CID 151064274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).