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

C23H26BrCl2N7O2 — CID 68781815

IUPACN-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)CC4CCCN4)CC3)c12)c1cncc(Cl)c1
InChIInChI=1S/C23H25BrClN7O2.ClH/c24-17-12-28-22-20(18(13-29-22)30-23(34)14-8-15(25)11-26-10-14)21(17)32-6-4-31(5-7-32)19(33)9-16-2-1-3-27-16;/h8,10-13,16,27H,1-7,9H2,(H,28,29)(H,30,34);1H
InChIKeyXIEHAXWUSSRQDO-UHFFFAOYSA-N
MW583.32 g/mol
LogP3.84
Rot. Bonds5

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

N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride (PubChem CID 68781815) has the molecular formula C23H26BrCl2N7O2 and a molecular weight of 583.32 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]-5-chloropyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
PubChem CID68781815
Molecular FormulaC23H26BrCl2N7O2
Molecular Weight583.32 g/mol
Exact Mass581.07
IUPAC NameN-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)CC4CCCN4)CC3)c12)c1cncc(Cl)c1
InChIInChI=1S/C23H25BrClN7O2.ClH/c24-17-12-28-22-20(18(13-29-22)30-23(34)14-8-15(25)11-26-10-14)21(17)32-6-4-31(5-7-32)19(33)9-16-2-1-3-27-16;/h8,10-13,16,27H,1-7,9H2,(H,28,29)(H,30,34);1H
InChIKeyXIEHAXWUSSRQDO-UHFFFAOYSA-N
XLogP3.84
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.32
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-5-chloropyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride (CID 68781815) is N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride.
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]-5-chloropyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride is Cl.O=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)CC4CCCN4)CC3)c12)c1cncc(Cl)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]-5-chloropyridine-3-carboxamide;hydrochloride?
The InChIKey is XIEHAXWUSSRQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN7O2.ClH/c24-17-12-28-22-20(18(13-29-22)30-23(34)14-8-15(25)11-26-10-14)21(17)32-6-4-31(5-7-32)19(33)9-16-2-1-3-27-16;/h8,10-13,16,27H,1-7,9H2,(H,28,29)(H,30,34);1H.
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]-5-chloropyridine-3-carboxamide;hydrochloride?
N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride has a molecular weight of 583.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 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]-5-chloropyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 68781815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).