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

C23H20F2N6O2 — CID 148754579

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3cnn(C4CC4)c3)cc12
InChIInChI=1S/C23H20F2N6O2/c24-23(25)8-17(9-26)30(13-23)21(32)11-28-22(33)18-5-6-27-20-4-1-14(7-19(18)20)15-10-29-31(12-15)16-2-3-16/h1,4-7,10,12,16-17H,2-3,8,11,13H2,(H,28,33)/t17-/m0/s1
InChIKeyOFJAAYGTGPYOQR-KRWDZBQOSA-N
MW450.45 g/mol
LogP2.92
Rot. Bonds5

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 148754579) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID148754579
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3cnn(C4CC4)c3)cc12
InChIInChI=1S/C23H20F2N6O2/c24-23(25)8-17(9-26)30(13-23)21(32)11-28-22(33)18-5-6-27-20-4-1-14(7-19(18)20)15-10-29-31(12-15)16-2-3-16/h1,4-7,10,12,16-17H,2-3,8,11,13H2,(H,28,33)/t17-/m0/s1
InChIKeyOFJAAYGTGPYOQR-KRWDZBQOSA-N
XLogP2.92
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide (CID 148754579) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3cnn(C4CC4)c3)cc12.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is OFJAAYGTGPYOQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c24-23(25)8-17(9-26)30(13-23)21(32)11-28-22(33)18-5-6-27-20-4-1-14(7-19(18)20)15-10-29-31(12-15)16-2-3-16/h1,4-7,10,12,16-17H,2-3,8,11,13H2,(H,28,33)/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 148754579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).