trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide

C17H13BrFN3O — CID 67045175

IUPACtrans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(Br)c(F)c12)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H13BrFN3O/c18-12-7-20-16-14(15(12)19)13(8-21-16)22-17(23)11-6-10(11)9-4-2-1-3-5-9/h1-5,7-8,10-11H,6H2,(H,20,21)(H,22,23)/t10-,11+/m0/s1
InChIKeyIWUORQMCZIJDFB-WDEREUQCSA-N
MW374.21 g/mol
LogP4.21
Rot. Bonds3

About trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 67045175) has the molecular formula C17H13BrFN3O and a molecular weight of 374.21 g/mol. Its IUPAC name is trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide
PubChem CID67045175
Molecular FormulaC17H13BrFN3O
Molecular Weight374.21 g/mol
Exact Mass373.02
IUPAC Nametrans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(Br)c(F)c12)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H13BrFN3O/c18-12-7-20-16-14(15(12)19)13(8-21-16)22-17(23)11-6-10(11)9-4-2-1-3-5-9/h1-5,7-8,10-11H,6H2,(H,20,21)(H,22,23)/t10-,11+/m0/s1
InChIKeyIWUORQMCZIJDFB-WDEREUQCSA-N
XLogP4.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide (CID 67045175) is trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide is O=C(Nc1c[nH]c2ncc(Br)c(F)c12)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is IWUORQMCZIJDFB-WDEREUQCSA-N. The full InChI is InChI=1S/C17H13BrFN3O/c18-12-7-20-16-14(15(12)19)13(8-21-16)22-17(23)11-6-10(11)9-4-2-1-3-5-9/h1-5,7-8,10-11H,6H2,(H,20,21)(H,22,23)/t10-,11+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 374.21 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 67045175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).