3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid

C20H22ClN5O3 — CID 146451063

IUPAC3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CC[C@@H](n2c(=O)n(-c3ccc(Cl)nc3)c3cccnc32)C1)C(=O)O
InChIInChI=1S/C20H22ClN5O3/c1-20(2,18(27)28)12-24-9-7-14(11-24)26-17-15(4-3-8-22-17)25(19(26)29)13-5-6-16(21)23-10-13/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyKZSQZJQTENSBCS-CQSZACIVSA-N
MW415.88 g/mol
LogP2.59
Rot. Bonds5

About 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid

3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 146451063) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID146451063
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CC[C@@H](n2c(=O)n(-c3ccc(Cl)nc3)c3cccnc32)C1)C(=O)O
InChIInChI=1S/C20H22ClN5O3/c1-20(2,18(27)28)12-24-9-7-14(11-24)26-17-15(4-3-8-22-17)25(19(26)29)13-5-6-16(21)23-10-13/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyKZSQZJQTENSBCS-CQSZACIVSA-N
XLogP2.59
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid (CID 146451063) is 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CC[C@@H](n2c(=O)n(-c3ccc(Cl)nc3)c3cccnc32)C1)C(=O)O.
What is the InChIKey of 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KZSQZJQTENSBCS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-20(2,18(27)28)12-24-9-7-14(11-24)26-17-15(4-3-8-22-17)25(19(26)29)13-5-6-16(21)23-10-13/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 415.88 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146451063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).