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

C16H20ClN7O2 — CID 172688929

IUPAC4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid
SMILESNc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cn[nH]c1
InChIInChI=1S/C12H16ClN5.C4H4N2O2/c13-8-4-16-12-10(9(15)5-17-12)11(8)18-3-1-2-7(14)6-18;7-4(8)3-1-5-6-2-3/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-2H,(H,5,6)(H,7,8)/t7-;/m1./s1
InChIKeyBKGOBJVCBRRRAD-OGFXRTJISA-N
MW377.84 g/mol
LogP1.83
Rot. Bonds2

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

4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid (PubChem CID 172688929) has the molecular formula C16H20ClN7O2 and a molecular weight of 377.84 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid
PubChem CID172688929
Molecular FormulaC16H20ClN7O2
Molecular Weight377.84 g/mol
Exact Mass377.14
IUPAC Name4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid
SMILESNc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cn[nH]c1
InChIInChI=1S/C12H16ClN5.C4H4N2O2/c13-8-4-16-12-10(9(15)5-17-12)11(8)18-3-1-2-7(14)6-18;7-4(8)3-1-5-6-2-3/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-2H,(H,5,6)(H,7,8)/t7-;/m1./s1
InChIKeyBKGOBJVCBRRRAD-OGFXRTJISA-N
XLogP1.83
TPSA149.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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
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]-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-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide
CID 58195503
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
CID 67045440
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride
CID 174629242
[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 141399736
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclobutanecarboxamide
CID 44515341
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;dihydrochloride
CID 131749450
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclobutanecarboxamide;hydrochloride
CID 67045502
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide
CID 58195469
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid
CID 122506491

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;1H-pyrazole-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid (CID 172688929) is 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-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;1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid is Nc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cn[nH]c1.
What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid?
The InChIKey is BKGOBJVCBRRRAD-OGFXRTJISA-N. The full InChI is InChI=1S/C12H16ClN5.C4H4N2O2/c13-8-4-16-12-10(9(15)5-17-12)11(8)18-3-1-2-7(14)6-18;7-4(8)3-1-5-6-2-3/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-2H,(H,5,6)(H,7,8)/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;1H-pyrazole-4-carboxylic acid?
4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid has a molecular weight of 377.84 g/mol, XLogP of 1.83, 2 rotatable bonds, 5 hydrogen bond donors, and 6 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;1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 172688929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).