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

C18H16F2N4O2 — CID 155754554

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccn(-c2ccccc2)c1
InChIInChI=1S/C18H16F2N4O2/c19-18(20)8-15(9-21)24(12-18)16(25)10-22-17(26)13-6-7-23(11-13)14-4-2-1-3-5-14/h1-7,11,15H,8,10,12H2,(H,22,26)/t15-/m0/s1
InChIKeyNLHNTMHBKZHGNZ-HNNXBMFYSA-N
MW358.35 g/mol
LogP1.97
Rot. Bonds4

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide (PubChem CID 155754554) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide
PubChem CID155754554
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccn(-c2ccccc2)c1
InChIInChI=1S/C18H16F2N4O2/c19-18(20)8-15(9-21)24(12-18)16(25)10-22-17(26)13-6-7-23(11-13)14-4-2-1-3-5-14/h1-7,11,15H,8,10,12H2,(H,22,26)/t15-/m0/s1
InChIKeyNLHNTMHBKZHGNZ-HNNXBMFYSA-N
XLogP1.97
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide (CID 155754554) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccn(-c2ccccc2)c1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide?
The InChIKey is NLHNTMHBKZHGNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c19-18(20)8-15(9-21)24(12-18)16(25)10-22-17(26)13-6-7-23(11-13)14-4-2-1-3-5-14/h1-7,11,15H,8,10,12H2,(H,22,26)/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 155754554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).