5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C18H19BrN6O — CID 176656250

IUPAC5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1CCN(c2ccncc2NC(=O)c2c[nH]c3ncc(Br)cc23)CC1
InChIInChI=1S/C18H19BrN6O/c1-24-4-6-25(7-5-24)16-2-3-20-11-15(16)23-18(26)14-10-22-17-13(14)8-12(19)9-21-17/h2-3,8-11H,4-7H2,1H3,(H,21,22)(H,23,26)
InChIKeyFLWQGPIWGPWVRU-UHFFFAOYSA-N
MW415.30 g/mol
LogP2.72
Rot. Bonds3

About 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 176656250) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID176656250
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC Name5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1CCN(c2ccncc2NC(=O)c2c[nH]c3ncc(Br)cc23)CC1
InChIInChI=1S/C18H19BrN6O/c1-24-4-6-25(7-5-24)16-2-3-20-11-15(16)23-18(26)14-10-22-17-13(14)8-12(19)9-21-17/h2-3,8-11H,4-7H2,1H3,(H,21,22)(H,23,26)
InChIKeyFLWQGPIWGPWVRU-UHFFFAOYSA-N
XLogP2.72
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 176656250) is 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is CN1CCN(c2ccncc2NC(=O)c2c[nH]c3ncc(Br)cc23)CC1.
What is the InChIKey of 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is FLWQGPIWGPWVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c1-24-4-6-25(7-5-24)16-2-3-20-11-15(16)23-18(26)14-10-22-17-13(14)8-12(19)9-21-17/h2-3,8-11H,4-7H2,1H3,(H,21,22)(H,23,26).
What are the key properties of 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 415.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 176656250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).