N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide

C21H25BrN8O2 — CID 59627012

IUPACN-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)CC4CCCN4)CC3)c12)c1cn[nH]c1
InChIInChI=1S/C21H25BrN8O2/c22-15-11-24-20-18(16(12-25-20)28-21(32)13-9-26-27-10-13)19(15)30-6-4-29(5-7-30)17(31)8-14-2-1-3-23-14/h9-12,14,23H,1-8H2,(H,24,25)(H,26,27)(H,28,32)
InChIKeyJNUQMDWUNUVFTH-UHFFFAOYSA-N
MW501.39 g/mol
LogP2.09
Rot. Bonds5

About N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide

N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 59627012) has the molecular formula C21H25BrN8O2 and a molecular weight of 501.39 g/mol. Its IUPAC name is N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID59627012
Molecular FormulaC21H25BrN8O2
Molecular Weight501.39 g/mol
Exact Mass500.13
IUPAC NameN-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)CC4CCCN4)CC3)c12)c1cn[nH]c1
InChIInChI=1S/C21H25BrN8O2/c22-15-11-24-20-18(16(12-25-20)28-21(32)13-9-26-27-10-13)19(15)30-6-4-29(5-7-30)17(31)8-14-2-1-3-23-14/h9-12,14,23H,1-8H2,(H,24,25)(H,26,27)(H,28,32)
InChIKeyJNUQMDWUNUVFTH-UHFFFAOYSA-N
XLogP2.09
TPSA122.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 68763053
1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 68766476
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
CID 67045272
3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile
CID 58365153
N-cyclohexyl-4-(2-pyrrolidin-2-ylacetyl)piperazine-1-carboxamide
CID 119727444
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclobutanecarboxamide
CID 44515341
1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 68759479
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylacetamide;hydrochloride
CID 67045974
1-(4-pyridazin-3-ylpiperazin-1-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119873688
1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
CID 119791286
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid
CID 122506484

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide (CID 59627012) is N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide is O=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)CC4CCCN4)CC3)c12)c1cn[nH]c1.
What is the InChIKey of N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is JNUQMDWUNUVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN8O2/c22-15-11-24-20-18(16(12-25-20)28-21(32)13-9-26-27-10-13)19(15)30-6-4-29(5-7-30)17(31)8-14-2-1-3-23-14/h9-12,14,23H,1-8H2,(H,24,25)(H,26,27)(H,28,32).
What are the key properties of N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide?
N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 501.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 59627012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).