3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide

C23H24F2N4O2 — CID 11568081

IUPAC3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide
SMILESO=C(NO)c1cc2c(CN[C@@H]3C[C@H]4CC[C@@H]3C4)cn(Cc3ccc(F)cc3F)c2cn1
InChIInChI=1S/C23H24F2N4O2/c24-17-4-3-15(19(25)7-17)11-29-12-16(9-26-20-6-13-1-2-14(20)5-13)18-8-21(23(30)28-31)27-10-22(18)29/h3-4,7-8,10,12-14,20,26,31H,1-2,5-6,9,11H2,(H,28,30)/t13-,14+,20+/m0/s1
InChIKeyQALOTIBVYWOPLS-LRDNONRASA-N
MW426.47 g/mol
LogP3.76
Rot. Bonds6

About 3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide

3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 11568081) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID11568081
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide
SMILESO=C(NO)c1cc2c(CN[C@@H]3C[C@H]4CC[C@@H]3C4)cn(Cc3ccc(F)cc3F)c2cn1
InChIInChI=1S/C23H24F2N4O2/c24-17-4-3-15(19(25)7-17)11-29-12-16(9-26-20-6-13-1-2-14(20)5-13)18-8-21(23(30)28-31)27-10-22(18)29/h3-4,7-8,10,12-14,20,26,31H,1-2,5-6,9,11H2,(H,28,30)/t13-,14+,20+/m0/s1
InChIKeyQALOTIBVYWOPLS-LRDNONRASA-N
XLogP3.76
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide (CID 11568081) is 3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide is O=C(NO)c1cc2c(CN[C@@H]3C[C@H]4CC[C@@H]3C4)cn(Cc3ccc(F)cc3F)c2cn1.
What is the InChIKey of 3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is QALOTIBVYWOPLS-LRDNONRASA-N. The full InChI is InChI=1S/C23H24F2N4O2/c24-17-4-3-15(19(25)7-17)11-29-12-16(9-26-20-6-13-1-2-14(20)5-13)18-8-21(23(30)28-31)27-10-22(18)29/h3-4,7-8,10,12-14,20,26,31H,1-2,5-6,9,11H2,(H,28,30)/t13-,14+,20+/m0/s1.
What are the key properties of 3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide?
3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 11568081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).