3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide

C22H23F2N5O3 — CID 11633624

IUPAC3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCN(O)C(=O)c1cc2c(CN3CCC[C@H]3C(N)=O)cn(Cc3ccc(F)cc3F)c2cn1
InChIInChI=1S/C22H23F2N5O3/c1-27(32)22(31)18-8-16-14(11-28-6-2-3-19(28)21(25)30)12-29(20(16)9-26-18)10-13-4-5-15(23)7-17(13)24/h4-5,7-9,12,19,32H,2-3,6,10-11H2,1H3,(H2,25,30)/t19-/m0/s1
InChIKeyGQXLLJNCROWMBD-IBGZPJMESA-N
MW443.45 g/mol
LogP2.27
Rot. Bonds6

About 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide

3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 11633624) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID11633624
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCN(O)C(=O)c1cc2c(CN3CCC[C@H]3C(N)=O)cn(Cc3ccc(F)cc3F)c2cn1
InChIInChI=1S/C22H23F2N5O3/c1-27(32)22(31)18-8-16-14(11-28-6-2-3-19(28)21(25)30)12-29(20(16)9-26-18)10-13-4-5-15(23)7-17(13)24/h4-5,7-9,12,19,32H,2-3,6,10-11H2,1H3,(H2,25,30)/t19-/m0/s1
InChIKeyGQXLLJNCROWMBD-IBGZPJMESA-N
XLogP2.27
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide (CID 11633624) is 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide is CN(O)C(=O)c1cc2c(CN3CCC[C@H]3C(N)=O)cn(Cc3ccc(F)cc3F)c2cn1.
What is the InChIKey of 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is GQXLLJNCROWMBD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-27(32)22(31)18-8-16-14(11-28-6-2-3-19(28)21(25)30)12-29(20(16)9-26-18)10-13-4-5-15(23)7-17(13)24/h4-5,7-9,12,19,32H,2-3,6,10-11H2,1H3,(H2,25,30)/t19-/m0/s1.
What are the key properties of 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 11633624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).