[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

C20H23BrN6O2 — CID 67081480

IUPAC[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCc1ncccc1CNc1c[nH]c2ncc(Br)c(N3CCCC(NC(=O)O)C3)c12
InChIInChI=1S/C20H23BrN6O2/c1-12-13(4-2-6-22-12)8-23-16-10-25-19-17(16)18(15(21)9-24-19)27-7-3-5-14(11-27)26-20(28)29/h2,4,6,9-10,14,23,26H,3,5,7-8,11H2,1H3,(H,24,25)(H,28,29)
InChIKeyDSYJPFYEFVKSJO-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.88
Rot. Bonds5

About [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 67081480) has the molecular formula C20H23BrN6O2 and a molecular weight of 459.35 g/mol. Its IUPAC name is [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID67081480
Molecular FormulaC20H23BrN6O2
Molecular Weight459.35 g/mol
Exact Mass458.11
IUPAC Name[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCc1ncccc1CNc1c[nH]c2ncc(Br)c(N3CCCC(NC(=O)O)C3)c12
InChIInChI=1S/C20H23BrN6O2/c1-12-13(4-2-6-22-12)8-23-16-10-25-19-17(16)18(15(21)9-24-19)27-7-3-5-14(11-27)26-20(28)29/h2,4,6,9-10,14,23,26H,3,5,7-8,11H2,1H3,(H,24,25)(H,28,29)
InChIKeyDSYJPFYEFVKSJO-UHFFFAOYSA-N
XLogP3.88
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (CID 67081480) is [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is Cc1ncccc1CNc1c[nH]c2ncc(Br)c(N3CCCC(NC(=O)O)C3)c12.
What is the InChIKey of [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is DSYJPFYEFVKSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O2/c1-12-13(4-2-6-22-12)8-23-16-10-25-19-17(16)18(15(21)9-24-19)27-7-3-5-14(11-27)26-20(28)29/h2,4,6,9-10,14,23,26H,3,5,7-8,11H2,1H3,(H,24,25)(H,28,29).
What are the key properties of [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 459.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 67081480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).