(4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one

C23H26F2N6O2 — CID 138646410

IUPAC(4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one
SMILESCCN1C(=O)O[C@]2(CCCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)[C@H]1C
InChIInChI=1S/C23H26F2N6O2/c1-3-31-13(2)23(33-22(31)32)7-5-4-6-15(9-23)29-21-18(25)12-28-20(30-21)17-11-27-19-16(17)8-14(24)10-26-19/h8,10-13,15H,3-7,9H2,1-2H3,(H,26,27)(H,28,29,30)/t13-,15+,23+/m1/s1
InChIKeyWWCXBFYXCBWFRS-CYULLINESA-N
MW456.50 g/mol
LogP4.64
Rot. Bonds4

About (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one

(4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one (PubChem CID 138646410) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one
PubChem CID138646410
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name(4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one
SMILESCCN1C(=O)O[C@]2(CCCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)[C@H]1C
InChIInChI=1S/C23H26F2N6O2/c1-3-31-13(2)23(33-22(31)32)7-5-4-6-15(9-23)29-21-18(25)12-28-20(30-21)17-11-27-19-16(17)8-14(24)10-26-19/h8,10-13,15H,3-7,9H2,1-2H3,(H,26,27)(H,28,29,30)/t13-,15+,23+/m1/s1
InChIKeyWWCXBFYXCBWFRS-CYULLINESA-N
XLogP4.64
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one?
The IUPAC name of (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one (CID 138646410) is (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one.
What is the SMILES notation for (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one?
The canonical SMILES for (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one is CCN1C(=O)O[C@]2(CCCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)[C@H]1C.
What is the InChIKey of (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one?
The InChIKey is WWCXBFYXCBWFRS-CYULLINESA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-3-31-13(2)23(33-22(31)32)7-5-4-6-15(9-23)29-21-18(25)12-28-20(30-21)17-11-27-19-16(17)8-14(24)10-26-19/h8,10-13,15H,3-7,9H2,1-2H3,(H,26,27)(H,28,29,30)/t13-,15+,23+/m1/s1.
What are the key properties of (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one?
(4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one has a molecular weight of 456.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7S)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-1-oxa-3-azaspiro[4.6]undecan-2-one is sourced from PubChem (CID 138646410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).