4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid

C22H25BrN8O2 — CID 172799021

IUPAC4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
SMILESNc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccncc2)c1
InChIInChI=1S/C12H16BrN5.C10H9N3O2/c13-8-4-16-12-10(9(15)5-17-12)11(8)18-3-1-2-7(14)6-18;14-10(15)9-5-12-13(7-9)6-8-1-3-11-4-2-8/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-5,7H,6H2,(H,14,15)/t7-;/m1./s1
InChIKeyQPHJTKCDTAWPQT-OGFXRTJISA-N
MW513.40 g/mol
LogP2.86
Rot. Bonds4

About 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid

4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 172799021) has the molecular formula C22H25BrN8O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID172799021
Molecular FormulaC22H25BrN8O2
Molecular Weight513.40 g/mol
Exact Mass512.13
IUPAC Name4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
SMILESNc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccncc2)c1
InChIInChI=1S/C12H16BrN5.C10H9N3O2/c13-8-4-16-12-10(9(15)5-17-12)11(8)18-3-1-2-7(14)6-18;14-10(15)9-5-12-13(7-9)6-8-1-3-11-4-2-8/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-5,7H,6H2,(H,14,15)/t7-;/m1./s1
InChIKeyQPHJTKCDTAWPQT-OGFXRTJISA-N
XLogP2.86
TPSA151.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid with MolForge

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Related Compounds

5-(piperidin-4-ylmethylamino)-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624488
5-[[(3R,4S)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624710
5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624711
5-[(4-fluoropiperidin-4-yl)methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624712
5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 73352003
5-[[(3S,4S)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 73356528
1-[1-(1H-imidazo[4,5-b]pyridine-7-carbonyl)piperidin-4-yl]pyrazole-4-carboxylic acid
CID 177658979
1-[6-(3-Fluoropyridin-4-yl)-5-pyridin-3-yl-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 16117871
(R)-5-(2-(2-(2-aminoethylamino)-5-fluoropyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67471029
5-[2-[2-(2-Aminoethylamino)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67471031
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide
CID 71677956
N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 71678288

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid (CID 172799021) is 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid is Nc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccncc2)c1.
What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is QPHJTKCDTAWPQT-OGFXRTJISA-N. The full InChI is InChI=1S/C12H16BrN5.C10H9N3O2/c13-8-4-16-12-10(9(15)5-17-12)11(8)18-3-1-2-7(14)6-18;14-10(15)9-5-12-13(7-9)6-8-1-3-11-4-2-8/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-5,7H,6H2,(H,14,15)/t7-;/m1./s1.
What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?
4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 513.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 172799021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).