methyl 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]acetate

C24H25F2N5O4 — CID 159191308

IUPACmethyl 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]acetate
SMILESCOC(=O)CN1C(=O)O[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)C1C
InChIInChI=1S/C24H25F2N5O4/c1-13-24(35-23(33)31(13)12-20(32)34-2)5-3-4-14(8-24)6-19-18(26)11-29-22(30-19)17-10-28-21-16(17)7-15(25)9-27-21/h7,9-11,13-14H,3-6,8,12H2,1-2H3,(H,27,28)/t13?,14-,24+/m1/s1
InChIKeyOCPWXCYBBQZSGG-ANXDSJGCSA-N
MW485.49 g/mol
LogP3.78
Rot. Bonds5

About methyl 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]acetate

methyl 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]acetate (PubChem CID 159191308) has the molecular formula C24H25F2N5O4 and a molecular weight of 485.49 g/mol. Its IUPAC name is methyl 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]acetate.

Molecular Properties

Compound Namemethyl 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]acetate
PubChem CID159191308
Molecular FormulaC24H25F2N5O4
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC Namemethyl 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]acetate
SMILESCOC(=O)CN1C(=O)O[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)C1C
InChIInChI=1S/C24H25F2N5O4/c1-13-24(35-23(33)31(13)12-20(32)34-2)5-3-4-14(8-24)6-19-18(26)11-29-22(30-19)17-10-28-21-16(17)7-15(25)9-27-21/h7,9-11,13-14H,3-6,8,12H2,1-2H3,(H,27,28)/t13?,14-,24+/m1/s1
InChIKeyOCPWXCYBBQZSGG-ANXDSJGCSA-N
XLogP3.78
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]acetate?
The IUPAC name of methyl 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]acetate (CID 159191308) is methyl 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]acetate.
What is the SMILES notation for methyl 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]acetate?
The canonical SMILES for methyl 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]acetate is COC(=O)CN1C(=O)O[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)C1C.
What is the InChIKey of methyl 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]acetate?
The InChIKey is OCPWXCYBBQZSGG-ANXDSJGCSA-N. The full InChI is InChI=1S/C24H25F2N5O4/c1-13-24(35-23(33)31(13)12-20(32)34-2)5-3-4-14(8-24)6-19-18(26)11-29-22(30-19)17-10-28-21-16(17)7-15(25)9-27-21/h7,9-11,13-14H,3-6,8,12H2,1-2H3,(H,27,28)/t13?,14-,24+/m1/s1.
What are the key properties of methyl 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]acetate?
methyl 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]acetate has a molecular weight of 485.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]acetate is sourced from PubChem (CID 159191308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).