1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one

C14H17ClN4O — CID 58896960

IUPAC1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2c(Cl)cnc3[nH]ccc23)C1
InChIInChI=1S/C14H17ClN4O/c1-2-12(20)19-6-4-9(8-19)18-13-10-3-5-16-14(10)17-7-11(13)15/h3,5,7,9H,2,4,6,8H2,1H3,(H2,16,17,18)/t9-/m1/s1
InChIKeyAXROMOKPOPONKX-SECBINFHSA-N
MW292.77 g/mol
LogP2.64
Rot. Bonds3

About 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one

1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 58896960) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
PubChem CID58896960
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2c(Cl)cnc3[nH]ccc23)C1
InChIInChI=1S/C14H17ClN4O/c1-2-12(20)19-6-4-9(8-19)18-13-10-3-5-16-14(10)17-7-11(13)15/h3,5,7,9H,2,4,6,8H2,1H3,(H2,16,17,18)/t9-/m1/s1
InChIKeyAXROMOKPOPONKX-SECBINFHSA-N
XLogP2.64
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one (CID 58896960) is 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](Nc2c(Cl)cnc3[nH]ccc23)C1.
What is the InChIKey of 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is AXROMOKPOPONKX-SECBINFHSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-2-12(20)19-6-4-9(8-19)18-13-10-3-5-16-14(10)17-7-11(13)15/h3,5,7,9H,2,4,6,8H2,1H3,(H2,16,17,18)/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one?
1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 292.77 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58896960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).