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

C23H23F2N5O4 — CID 159191307

IUPAC2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid
SMILESCC1N(CC(=O)O)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2
InChIInChI=1S/C23H23F2N5O4/c1-12-23(34-22(33)30(12)11-19(31)32)4-2-3-13(7-23)5-18-17(25)10-28-21(29-18)16-9-27-20-15(16)6-14(24)8-26-20/h6,8-10,12-13H,2-5,7,11H2,1H3,(H,26,27)(H,31,32)/t12?,13-,23+/m1/s1
InChIKeyWQADUCDNQOGXNC-KSORNTDISA-N
MW471.46 g/mol
LogP3.69
Rot. Bonds5

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

2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 159191307) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid
PubChem CID159191307
Molecular FormulaC23H23F2N5O4
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid
SMILESCC1N(CC(=O)O)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2
InChIInChI=1S/C23H23F2N5O4/c1-12-23(34-22(33)30(12)11-19(31)32)4-2-3-13(7-23)5-18-17(25)10-28-21(29-18)16-9-27-20-15(16)6-14(24)8-26-20/h6,8-10,12-13H,2-5,7,11H2,1H3,(H,26,27)(H,31,32)/t12?,13-,23+/m1/s1
InChIKeyWQADUCDNQOGXNC-KSORNTDISA-N
XLogP3.69
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid (CID 159191307) is 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid is CC1N(CC(=O)O)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.
What is the InChIKey of 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is WQADUCDNQOGXNC-KSORNTDISA-N. The full InChI is InChI=1S/C23H23F2N5O4/c1-12-23(34-22(33)30(12)11-19(31)32)4-2-3-13(7-23)5-18-17(25)10-28-21(29-18)16-9-27-20-15(16)6-14(24)8-26-20/h6,8-10,12-13H,2-5,7,11H2,1H3,(H,26,27)(H,31,32)/t12?,13-,23+/m1/s1.
What are the key properties of 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid?
2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 471.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 159191307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).