[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone

C27H29FN4O3 — CID 90419830

About [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone

[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 90419830) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone
• PubChem CID: 90419830
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CC(C(=O)N5CC(O)C5)C4)CC3)cc12
• InChI: InChI=1S/C27H29FN4O3/c1-35-25-3-2-18(28)12-22(25)21-4-7-29-26-23(21)13-24(30-26)16-5-8-31(9-6-16)19-10-17(11-19)27(34)32-14-20(33)15-32/h2-5,7,12-13,17,19-20,33H,6,8-11,14-15H2,1H3,(H,29,30)
• InChIKey: NJVAGPXEVXHOBU-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone?

The IUPAC name of [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone (CID 90419830) is [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone.

What is the SMILES notation for [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone?

The canonical SMILES for [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CC(C(=O)N5CC(O)C5)C4)CC3)cc12.

What is the InChIKey of [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone?

The InChIKey is NJVAGPXEVXHOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-35-25-3-2-18(28)12-22(25)21-4-7-29-26-23(21)13-24(30-26)16-5-8-31(9-6-16)19-10-17(11-19)27(34)32-14-20(33)15-32/h2-5,7,12-13,17,19-20,33H,6,8-11,14-15H2,1H3,(H,29,30).

What are the key properties of [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone?

[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 476.55 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclobutyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 90419830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).