(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

C23H25F2N5O2 — CID 158013180

About (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 158013180) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
• PubChem CID: 158013180
• Molecular Formula: C23H25F2N5O2
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.20
• IUPAC Name: (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
• SMILES: CC[C@H]1N(C)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2
• InChI: InChI=1S/C23H25F2N5O2/c1-3-19-23(32-22(31)30(19)2)6-4-5-13(9-23)7-18-17(25)12-28-21(29-18)16-11-27-20-15(16)8-14(24)10-26-20/h8,10-13,19H,3-7,9H2,1-2H3,(H,26,27)/t13-,19-,23-/m1/s1
• InChIKey: CLNWMQDPWCETOC-RCRBYDPDSA-N
• XLogP: 4.63
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?

The IUPAC name of (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (CID 158013180) is (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.

What is the SMILES notation for (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?

The canonical SMILES for (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is CC[C@H]1N(C)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.

What is the InChIKey of (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?

The InChIKey is CLNWMQDPWCETOC-RCRBYDPDSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-3-19-23(32-22(31)30(19)2)6-4-5-13(9-23)7-18-17(25)12-28-21(29-18)16-11-27-20-15(16)8-14(24)10-26-20/h8,10-13,19H,3-7,9H2,1-2H3,(H,26,27)/t13-,19-,23-/m1/s1.

What are the key properties of (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?

(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 441.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 158013180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).