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

C29H26ClN5O2 — CID 122183126

IUPAC[2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C29H26ClN5O2/c30-27-12-19(18-37-23-4-2-1-3-5-23)6-7-24(27)28(36)26-16-33-29-25(26)13-20(14-32-29)21-15-34-35(17-21)22-8-10-31-11-9-22/h1-7,12-17,22,31H,8-11,18H2,(H,32,33)
InChIKeyKYIWCGBICYODPB-UHFFFAOYSA-N
MW512.01 g/mol
LogP5.81
Rot. Bonds7

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

[2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 122183126) has the molecular formula C29H26ClN5O2 and a molecular weight of 512.01 g/mol. Its IUPAC name is [2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID122183126
Molecular FormulaC29H26ClN5O2
Molecular Weight512.01 g/mol
Exact Mass511.18
IUPAC Name[2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C29H26ClN5O2/c30-27-12-19(18-37-23-4-2-1-3-5-23)6-7-24(27)28(36)26-16-33-29-25(26)13-20(14-32-29)21-15-34-35(17-21)22-8-10-31-11-9-22/h1-7,12-17,22,31H,8-11,18H2,(H,32,33)
InChIKeyKYIWCGBICYODPB-UHFFFAOYSA-N
XLogP5.81
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 122183126) is [2-chloro-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 [2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(COc2ccccc2)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of [2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is KYIWCGBICYODPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O2/c30-27-12-19(18-37-23-4-2-1-3-5-23)6-7-24(27)28(36)26-16-33-29-25(26)13-20(14-32-29)21-15-34-35(17-21)22-8-10-31-11-9-22/h1-7,12-17,22,31H,8-11,18H2,(H,32,33).
What are the key properties of [2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 512.01 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 122183126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).