3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

C20H16F2N4O4 — CID 138726313

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F2N4O4/c21-20(22)6-13(7-23)26(10-20)18(27)9-25-19(28)14-3-4-24-8-15(14)12-1-2-16-17(5-12)30-11-29-16/h1-5,8,13H,6,9-11H2,(H,25,28)/t13-/m0/s1
InChIKeyDRRPLJWDXKAMRN-ZDUSSCGKSA-N
MW414.37 g/mol
LogP1.97
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 138726313) has the molecular formula C20H16F2N4O4 and a molecular weight of 414.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
PubChem CID138726313
Molecular FormulaC20H16F2N4O4
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F2N4O4/c21-20(22)6-13(7-23)26(10-20)18(27)9-25-19(28)14-3-4-24-8-15(14)12-1-2-16-17(5-12)30-11-29-16/h1-5,8,13H,6,9-11H2,(H,25,28)/t13-/m0/s1
InChIKeyDRRPLJWDXKAMRN-ZDUSSCGKSA-N
XLogP1.97
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (CID 138726313) is 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The InChIKey is DRRPLJWDXKAMRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16F2N4O4/c21-20(22)6-13(7-23)26(10-20)18(27)9-25-19(28)14-3-4-24-8-15(14)12-1-2-16-17(5-12)30-11-29-16/h1-5,8,13H,6,9-11H2,(H,25,28)/t13-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 414.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 138726313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).