(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C25H23ClN4O2 — CID 156697870

About (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 156697870) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 156697870
• Molecular Formula: C25H23ClN4O2
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.15
• IUPAC Name: (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2nccc(NC3CCNCC3)c12
• InChI: InChI=1S/C25H23ClN4O2/c26-21-14-18(32-17-4-2-1-3-5-17)6-7-19(21)24(31)20-15-29-25-23(20)22(10-13-28-25)30-16-8-11-27-12-9-16/h1-7,10,13-16,27H,8-9,11-12H2,(H2,28,29,30)
• InChIKey: YUSAJWOSYOVSRG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 156697870) is (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2nccc(NC3CCNCC3)c12.

What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is YUSAJWOSYOVSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-21-14-18(32-17-4-2-1-3-5-17)6-7-19(21)24(31)20-15-29-25-23(20)22(10-13-28-25)30-16-8-11-27-12-9-16/h1-7,10,13-16,27H,8-9,11-12H2,(H2,28,29,30).

What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 446.94 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 156697870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).