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

C20H24BrN5O5 — CID 122506491

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H20BrN5O.C4H4O4/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;5-3(6)1-2-4(7)8/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m1./s1
InChIKeyWQUISOZDXPCSQV-DKMXUPDOSA-N
MW494.35 g/mol
LogP2.31
Rot. Bonds5

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

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid (PubChem CID 122506491) has the molecular formula C20H24BrN5O5 and a molecular weight of 494.35 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid
PubChem CID122506491
Molecular FormulaC20H24BrN5O5
Molecular Weight494.35 g/mol
Exact Mass493.10
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H20BrN5O.C4H4O4/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;5-3(6)1-2-4(7)8/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m1./s1
InChIKeyWQUISOZDXPCSQV-DKMXUPDOSA-N
XLogP2.31
TPSA161.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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;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;ethanesulfonic acid
CID 122506484
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-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
CID 67045549
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylacetamide;hydrochloride
CID 67045974
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-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;hydrochloride
CID 67045751
N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
CID 71257264
N-[4-(3-aminopiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopentanecarboxamide
CID 118496982

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;(E)-but-2-enedioic acid?
The IUPAC name of 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) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic 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;(E)-but-2-enedioic acid?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid is N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid?
The InChIKey is WQUISOZDXPCSQV-DKMXUPDOSA-N. The full InChI is InChI=1S/C16H20BrN5O.C4H4O4/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;5-3(6)1-2-4(7)8/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/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;(E)-but-2-enedioic acid?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid has a molecular weight of 494.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 5 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;(E)-but-2-enedioic acid is sourced from PubChem (CID 122506491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).