N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide

C18H26BrN5O2 — CID 67045716

IUPACN-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
SMILESCNC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)COC(C)C)c23)C1
InChIInChI=1S/C18H26BrN5O2/c1-11(2)26-10-15(25)23-14-8-22-18-16(14)17(13(19)7-21-18)24-6-4-5-12(9-24)20-3/h7-8,11-12,20H,4-6,9-10H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyAYGXAXKQGVXYEP-UHFFFAOYSA-N
MW424.34 g/mol
LogP2.88
Rot. Bonds6

About N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide

N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide (PubChem CID 67045716) has the molecular formula C18H26BrN5O2 and a molecular weight of 424.34 g/mol. Its IUPAC name is N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide.

Molecular Properties

Compound NameN-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
PubChem CID67045716
Molecular FormulaC18H26BrN5O2
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC NameN-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
SMILESCNC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)COC(C)C)c23)C1
InChIInChI=1S/C18H26BrN5O2/c1-11(2)26-10-15(25)23-14-8-22-18-16(14)17(13(19)7-21-18)24-6-4-5-12(9-24)20-3/h7-8,11-12,20H,4-6,9-10H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyAYGXAXKQGVXYEP-UHFFFAOYSA-N
XLogP2.88
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide?
The IUPAC name of N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide (CID 67045716) is N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide.
What is the SMILES notation for N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide?
The canonical SMILES for N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide is CNC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)COC(C)C)c23)C1.
What is the InChIKey of N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide?
The InChIKey is AYGXAXKQGVXYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5O2/c1-11(2)26-10-15(25)23-14-8-22-18-16(14)17(13(19)7-21-18)24-6-4-5-12(9-24)20-3/h7-8,11-12,20H,4-6,9-10H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide?
N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide has a molecular weight of 424.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 67045716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).