1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid

C18H20BrN5O2 — CID 150261897

IUPAC1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid
SMILESCC1(N)CCN(c2c(Br)cnc3[nH]cc(N4C=CC=C(C(=O)O)C4)c23)C1
InChIInChI=1S/C18H20BrN5O2/c1-18(20)4-6-24(10-18)15-12(19)7-21-16-14(15)13(8-22-16)23-5-2-3-11(9-23)17(25)26/h2-3,5,7-8H,4,6,9-10,20H2,1H3,(H,21,22)(H,25,26)
InChIKeyGBSPSCCJTFLEPM-UHFFFAOYSA-N
MW418.30 g/mol
LogP2.60
Rot. Bonds3

About 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid

1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid (PubChem CID 150261897) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid
PubChem CID150261897
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid
SMILESCC1(N)CCN(c2c(Br)cnc3[nH]cc(N4C=CC=C(C(=O)O)C4)c23)C1
InChIInChI=1S/C18H20BrN5O2/c1-18(20)4-6-24(10-18)15-12(19)7-21-16-14(15)13(8-22-16)23-5-2-3-11(9-23)17(25)26/h2-3,5,7-8H,4,6,9-10,20H2,1H3,(H,21,22)(H,25,26)
InChIKeyGBSPSCCJTFLEPM-UHFFFAOYSA-N
XLogP2.60
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide
CID 58195557
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-methylpyrrolidin-3-amine
CID 141399742
(3R)-1-[5-bromo-3-(2H-pyrimidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-amine
CID 141399708
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;hydrochloride
CID 67045751
5-bromo-4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 53412940
N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
CID 67045398
(3R)-1-(5-bromo-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine
CID 141399722
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 167751259
N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
CID 58195459
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid
CID 122506484
1-methyl-2H-pyridine-3-carboxylic acid;hydrochloride
CID 67464398
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 167845501

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid (CID 150261897) is 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid is CC1(N)CCN(c2c(Br)cnc3[nH]cc(N4C=CC=C(C(=O)O)C4)c23)C1.
What is the InChIKey of 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid?
The InChIKey is GBSPSCCJTFLEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-18(20)4-6-24(10-18)15-12(19)7-21-16-14(15)13(8-22-16)23-5-2-3-11(9-23)17(25)26/h2-3,5,7-8H,4,6,9-10,20H2,1H3,(H,21,22)(H,25,26).
What are the key properties of 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid?
1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid has a molecular weight of 418.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 150261897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).