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

C19H17ClF2N4O2 — CID 155755000

IUPAC5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
SMILESCn1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF2N4O2/c1-25-10-13(6-16(25)12-2-4-14(20)5-3-12)18(28)24-9-17(27)26-11-19(21,22)7-15(26)8-23/h2-6,10,15H,7,9,11H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyVRLDMKRCCWBNMD-HNNXBMFYSA-N
MW406.82 g/mol
LogP2.84
Rot. Bonds4

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

5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (PubChem CID 155755000) has the molecular formula C19H17ClF2N4O2 and a molecular weight of 406.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
PubChem CID155755000
Molecular FormulaC19H17ClF2N4O2
Molecular Weight406.82 g/mol
Exact Mass406.10
IUPAC Name5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
SMILESCn1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF2N4O2/c1-25-10-13(6-16(25)12-2-4-14(20)5-3-12)18(28)24-9-17(27)26-11-19(21,22)7-15(26)8-23/h2-6,10,15H,7,9,11H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyVRLDMKRCCWBNMD-HNNXBMFYSA-N
XLogP2.84
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (CID 155755000) is 5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is Cn1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
The InChIKey is VRLDMKRCCWBNMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17ClF2N4O2/c1-25-10-13(6-16(25)12-2-4-14(20)5-3-12)18(28)24-9-17(27)26-11-19(21,22)7-15(26)8-23/h2-6,10,15H,7,9,11H2,1H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 406.82 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 155755000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).