5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C16H16BrF2N3O — CID 166358771

IUPAC5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC1CCC2(C1)CC2(F)F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C16H16BrF2N3O/c17-10-3-11-12(7-21-13(11)20-6-10)14(23)22-5-9-1-2-15(4-9)8-16(15,18)19/h3,6-7,9H,1-2,4-5,8H2,(H,20,21)(H,22,23)
InChIKeyCQPDTEOXXOTVAA-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.88
Rot. Bonds3

About 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 166358771) has the molecular formula C16H16BrF2N3O and a molecular weight of 384.22 g/mol. Its IUPAC name is 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID166358771
Molecular FormulaC16H16BrF2N3O
Molecular Weight384.22 g/mol
Exact Mass383.04
IUPAC Name5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC1CCC2(C1)CC2(F)F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C16H16BrF2N3O/c17-10-3-11-12(7-21-13(11)20-6-10)14(23)22-5-9-1-2-15(4-9)8-16(15,18)19/h3,6-7,9H,1-2,4-5,8H2,(H,20,21)(H,22,23)
InChIKeyCQPDTEOXXOTVAA-UHFFFAOYSA-N
XLogP3.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Related Compounds

US11524968, Example 324
CID 138560660
US11524968, Example 397
CID 138560709
US11524968, Example 334
CID 138560715
5-bromo-1H-pyrrolo(2,3-b)pyridine-3-carbaldehyde
CID 24729605
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-1H-pyrrolo[2,3-B]pyridine-3-carboxamide
CID 53162816
N-{[3-(Trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-B]pyridine-3-carboxamide
CID 53162836
"N-[4-(trifluoromethyl)benzyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide"
CID 53162837
2-bromo-5-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzamide
CID 134792173
(5-Bromo-1h-pyrrolo[2,3-b]pyridin-3-yl)(4-fluorophenyl)methanone
CID 106884818
N-[(3-Bromophenyl)methyl]-1-ethyl-1H-pyrrolo[2,3-B]pyridine-3-carboxamide
CID 53162949
N-(2-cyclohexylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 134792820
5-bromo-3-cyclopropanecarbonyl-1H-pyrrolo[2,3-b]pyridine
CID 106884893

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 166358771) is 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is O=C(NCC1CCC2(C1)CC2(F)F)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is CQPDTEOXXOTVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N3O/c17-10-3-11-12(7-21-13(11)20-6-10)14(23)22-5-9-1-2-15(4-9)8-16(15,18)19/h3,6-7,9H,1-2,4-5,8H2,(H,20,21)(H,22,23).
What are the key properties of 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 384.22 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,2-difluorospiro[2.4]heptan-6-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 166358771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).