(2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C23H22ClN5O — CID 122183117

IUPAC(2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1cccc(Cl)c1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H22ClN5O/c1-14-3-2-4-20(24)21(14)22(30)19-12-27-23-18(19)9-15(10-26-23)16-11-28-29(13-16)17-5-7-25-8-6-17/h2-4,9-13,17,25H,5-8H2,1H3,(H,26,27)
InChIKeyNFQOHAZHLGREAU-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.54
Rot. Bonds4

About (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 122183117) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID122183117
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name(2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1cccc(Cl)c1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H22ClN5O/c1-14-3-2-4-20(24)21(14)22(30)19-12-27-23-18(19)9-15(10-26-23)16-11-28-29(13-16)17-5-7-25-8-6-17/h2-4,9-13,17,25H,5-8H2,1H3,(H,26,27)
InChIKeyNFQOHAZHLGREAU-UHFFFAOYSA-N
XLogP4.54
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 122183117) is (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Cc1cccc(Cl)c1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is NFQOHAZHLGREAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-14-3-2-4-20(24)21(14)22(30)19-12-27-23-18(19)9-15(10-26-23)16-11-28-29(13-16)17-5-7-25-8-6-17/h2-4,9-13,17,25H,5-8H2,1H3,(H,26,27).
What are the key properties of (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 419.92 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 122183117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).