[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid

C18H19BrN6O2 — CID 67080966

IUPAC[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2c(Br)cnc3[nH]cc(NCc4cccnc4)c23)C1
InChIInChI=1S/C18H19BrN6O2/c19-13-8-22-17-15(16(13)25-5-3-12(10-25)24-18(26)27)14(9-23-17)21-7-11-2-1-4-20-6-11/h1-2,4,6,8-9,12,21,24H,3,5,7,10H2,(H,22,23)(H,26,27)
InChIKeyZJYHUZQPHZDBKM-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.18
Rot. Bonds5

About [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid

[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 67080966) has the molecular formula C18H19BrN6O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID67080966
Molecular FormulaC18H19BrN6O2
Molecular Weight431.29 g/mol
Exact Mass430.08
IUPAC Name[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2c(Br)cnc3[nH]cc(NCc4cccnc4)c23)C1
InChIInChI=1S/C18H19BrN6O2/c19-13-8-22-17-15(16(13)25-5-3-12(10-25)24-18(26)27)14(9-23-17)21-7-11-2-1-4-20-6-11/h1-2,4,6,8-9,12,21,24H,3,5,7,10H2,(H,22,23)(H,26,27)
InChIKeyZJYHUZQPHZDBKM-UHFFFAOYSA-N
XLogP3.18
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid (CID 67080966) is [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(c2c(Br)cnc3[nH]cc(NCc4cccnc4)c23)C1.
What is the InChIKey of [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is ZJYHUZQPHZDBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O2/c19-13-8-22-17-15(16(13)25-5-3-12(10-25)24-18(26)27)14(9-23-17)21-7-11-2-1-4-20-6-11/h1-2,4,6,8-9,12,21,24H,3,5,7,10H2,(H,22,23)(H,26,27).
What are the key properties of [1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 431.29 g/mol, XLogP of 3.18, 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-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67080966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).