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

C23H25BrClN7O2 — CID 59627021

IUPACN-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)CC4CCCN4)CC3)c12)c1cncc(Cl)c1
InChIInChI=1S/C23H25BrClN7O2/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)
InChIKeyRNQAZDTXBAQWTJ-UHFFFAOYSA-N
MW546.86 g/mol
LogP3.42
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

N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide (PubChem CID 59627021) has the molecular formula C23H25BrClN7O2 and a molecular weight of 546.86 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.

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
PubChem CID59627021
Molecular FormulaC23H25BrClN7O2
Molecular Weight546.86 g/mol
Exact Mass545.09
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
SMILESO=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)CC4CCCN4)CC3)c12)c1cncc(Cl)c1
InChIInChI=1S/C23H25BrClN7O2/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)
InChIKeyRNQAZDTXBAQWTJ-UHFFFAOYSA-N
XLogP3.42
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.86
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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?
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 (CID 59627021) 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.
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?
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 is 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?
The InChIKey is RNQAZDTXBAQWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN7O2/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).
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?
N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide has a molecular weight of 546.86 g/mol, XLogP of 3.42, 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 is sourced from PubChem (CID 59627021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).