N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide

C24H19F2N5O2 — CID 151384992

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/c3ccncc3)cc12
InChIInChI=1S/C24H19F2N5O2/c25-24(26)12-18(13-27)31(15-24)22(32)14-30-23(33)19-7-10-29-21-4-3-17(11-20(19)21)2-1-16-5-8-28-9-6-16/h1-11,18H,12,14-15H2,(H,30,33)/b2-1+/t18-/m0/s1
InChIKeyOTFHRTZPSMXTFS-KROLTMCQSA-N
MW447.45 g/mol
LogP3.29
Rot. Bonds5

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide (PubChem CID 151384992) has the molecular formula C24H19F2N5O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide
PubChem CID151384992
Molecular FormulaC24H19F2N5O2
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/c3ccncc3)cc12
InChIInChI=1S/C24H19F2N5O2/c25-24(26)12-18(13-27)31(15-24)22(32)14-30-23(33)19-7-10-29-21-4-3-17(11-20(19)21)2-1-16-5-8-28-9-6-16/h1-11,18H,12,14-15H2,(H,30,33)/b2-1+/t18-/m0/s1
InChIKeyOTFHRTZPSMXTFS-KROLTMCQSA-N
XLogP3.29
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
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-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide (CID 151384992) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/c3ccncc3)cc12.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide?
The InChIKey is OTFHRTZPSMXTFS-KROLTMCQSA-N. The full InChI is InChI=1S/C24H19F2N5O2/c25-24(26)12-18(13-27)31(15-24)22(32)14-30-23(33)19-7-10-29-21-4-3-17(11-20(19)21)2-1-16-5-8-28-9-6-16/h1-11,18H,12,14-15H2,(H,30,33)/b2-1+/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-pyridin-4-ylethenyl]quinoline-4-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 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-pyridin-4-ylethenyl]quinoline-4-carboxamide is sourced from PubChem (CID 151384992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).