N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid

C18H26BrN5O4S — CID 122506484

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid
SMILESCCS(=O)(=O)O.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1
InChIInChI=1S/C16H20BrN5O.C2H6O3S/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9;1-2-6(3,4)5/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23);2H2,1H3,(H,3,4,5)/t10-;/m1./s1
InChIKeyPCXXYPZCJJRHSD-HNCPQSOCSA-N
MW488.41 g/mol
LogP2.50
Rot. Bonds4

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid (PubChem CID 122506484) has the molecular formula C18H26BrN5O4S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid
PubChem CID122506484
Molecular FormulaC18H26BrN5O4S
Molecular Weight488.41 g/mol
Exact Mass487.09
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid
SMILESCCS(=O)(=O)O.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1
InChIInChI=1S/C16H20BrN5O.C2H6O3S/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9;1-2-6(3,4)5/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23);2H2,1H3,(H,3,4,5)/t10-;/m1./s1
InChIKeyPCXXYPZCJJRHSD-HNCPQSOCSA-N
XLogP2.50
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid;hydrate
CID 172744353
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
CID 44515341
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-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid
CID 122506491
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoropropanamide;hydrochloride
CID 67045283
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;hydrochloride
CID 67045561
N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
CID 71257264
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylacetamide;hydrochloride
CID 67045974
N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
CID 67045549
N-[4-(3-aminopiperidin-1-yl)-5-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]propanamide
CID 67045613
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid (CID 122506484) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid is CCS(=O)(=O)O.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid?
The InChIKey is PCXXYPZCJJRHSD-HNCPQSOCSA-N. The full InChI is InChI=1S/C16H20BrN5O.C2H6O3S/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9;1-2-6(3,4)5/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23);2H2,1H3,(H,3,4,5)/t10-;/m1./s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid has a molecular weight of 488.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid is sourced from PubChem (CID 122506484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).