[4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C29H27N5O2 — CID 122183116

IUPAC[4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2)cc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C29H27N5O2/c35-28(21-8-6-20(7-9-21)19-36-25-4-2-1-3-5-25)27-17-32-29-26(27)14-22(15-31-29)23-16-33-34(18-23)24-10-12-30-13-11-24/h1-9,14-18,24,30H,10-13,19H2,(H,31,32)
InChIKeyAHCUZFSXUJVVCW-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.16
Rot. Bonds7

About [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 122183116) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID122183116
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name[4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2)cc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C29H27N5O2/c35-28(21-8-6-20(7-9-21)19-36-25-4-2-1-3-5-25)27-17-32-29-26(27)14-22(15-31-29)23-16-33-34(18-23)24-10-12-30-13-11-24/h1-9,14-18,24,30H,10-13,19H2,(H,31,32)
InChIKeyAHCUZFSXUJVVCW-UHFFFAOYSA-N
XLogP5.16
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 122183116) is [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(COc2ccccc2)cc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is AHCUZFSXUJVVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c35-28(21-8-6-20(7-9-21)19-36-25-4-2-1-3-5-25)27-17-32-29-26(27)14-22(15-31-29)23-16-33-34(18-23)24-10-12-30-13-11-24/h1-9,14-18,24,30H,10-13,19H2,(H,31,32).
What are the key properties of [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 477.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 122183116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).