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

C22H25ClN8O2 — CID 172837747

IUPAC4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid
SMILESNc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccccn2)c1
InChIInChI=1S/C12H16ClN5.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)8-5-12-13(6-8)7-9-3-1-2-4-11-9/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-6H,7H2,(H,14,15)/t7-;/m1./s1
InChIKeyWJOWXXHOUGZAOP-OGFXRTJISA-N
MW468.95 g/mol
LogP2.75
Rot. Bonds4

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

4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 172837747) has the molecular formula C22H25ClN8O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID172837747
Molecular FormulaC22H25ClN8O2
Molecular Weight468.95 g/mol
Exact Mass468.18
IUPAC Name4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid
SMILESNc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccccn2)c1
InChIInChI=1S/C12H16ClN5.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)8-5-12-13(6-8)7-9-3-1-2-4-11-9/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-6H,7H2,(H,14,15)/t7-;/m1./s1
InChIKeyWJOWXXHOUGZAOP-OGFXRTJISA-N
XLogP2.75
TPSA151.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide
CID 71677957
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 71679468
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 71678631
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-1H-imidazole-2-carboxamide
CID 54755403
tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate
CID 172736754
4-[(3R)-3-aminopiperidin-1-yl]-N-[(1-benzylpyrazol-4-yl)methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-amine
CID 156576918
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride
CID 174629242
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
CID 67045440
[1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
CID 129110858
(1-benzylpyrazol-4-yl) N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
CID 129110906
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
CID 129110909

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid (CID 172837747) is 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid is Nc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccccn2)c1.
What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is WJOWXXHOUGZAOP-OGFXRTJISA-N. The full InChI is InChI=1S/C12H16ClN5.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)8-5-12-13(6-8)7-9-3-1-2-4-11-9/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-6H,7H2,(H,14,15)/t7-;/m1./s1.
What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid?
4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 468.95 g/mol, XLogP of 2.75, 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-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 172837747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).