4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C23H24N4O3 — CID 118537655

IUPAC4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCC(C)NC(=O)c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2[nH]1
InChIInChI=1S/C23H24N4O3/c1-14(2)26-23(28)20-12-19-18(5-8-25-22(19)27-20)15-3-4-21(16(11-15)13-24)30-17-6-9-29-10-7-17/h3-5,8,11-12,14,17H,6-7,9-10H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyILQIMLNGGBJZNP-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.80
Rot. Bonds5

About 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 118537655) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID118537655
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCC(C)NC(=O)c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2[nH]1
InChIInChI=1S/C23H24N4O3/c1-14(2)26-23(28)20-12-19-18(5-8-25-22(19)27-20)15-3-4-21(16(11-15)13-24)30-17-6-9-29-10-7-17/h3-5,8,11-12,14,17H,6-7,9-10H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyILQIMLNGGBJZNP-UHFFFAOYSA-N
XLogP3.80
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 118537655) is 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CC(C)NC(=O)c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2[nH]1.
What is the InChIKey of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is ILQIMLNGGBJZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14(2)26-23(28)20-12-19-18(5-8-25-22(19)27-20)15-3-4-21(16(11-15)13-24)30-17-6-9-29-10-7-17/h3-5,8,11-12,14,17H,6-7,9-10H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 118537655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).