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

C23H25F2N5O2 — CID 159035049

IUPAC(4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCCN1C(=O)O[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)[C@@H]1C
InChIInChI=1S/C23H25F2N5O2/c1-3-30-13(2)23(32-22(30)31)6-4-5-14(9-23)7-19-18(25)12-28-21(29-19)17-11-27-20-16(17)8-15(24)10-26-20/h8,10-14H,3-7,9H2,1-2H3,(H,26,27)/t13-,14+,23-/m0/s1
InChIKeyANQCJNHJSKJQGF-UDFDBXRZSA-N
MW441.48 g/mol
LogP4.63
Rot. Bonds4

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

(4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 159035049) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is (4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID159035049
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name(4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCCN1C(=O)O[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)[C@@H]1C
InChIInChI=1S/C23H25F2N5O2/c1-3-30-13(2)23(32-22(30)31)6-4-5-14(9-23)7-19-18(25)12-28-21(29-19)17-11-27-20-16(17)8-15(24)10-26-20/h8,10-14H,3-7,9H2,1-2H3,(H,26,27)/t13-,14+,23-/m0/s1
InChIKeyANQCJNHJSKJQGF-UDFDBXRZSA-N
XLogP4.63
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride
CID 158075750
5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159190257
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one
CID 160733089
(7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]azonan-2-one
CID 138646408
2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
CID 148831004
trans-(1S,2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306547
(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306545
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
N-(2-fluoroethyl)-3-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2,2-dimethylpropanamide;molecular hydrogen
CID 159838445
5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid
CID 159891063

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of (4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (CID 159035049) is (4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for (4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is CCN1C(=O)O[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)[C@@H]1C.
What is the InChIKey of (4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is ANQCJNHJSKJQGF-UDFDBXRZSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-3-30-13(2)23(32-22(30)31)6-4-5-14(9-23)7-19-18(25)12-28-21(29-19)17-11-27-20-16(17)8-15(24)10-26-20/h8,10-14H,3-7,9H2,1-2H3,(H,26,27)/t13-,14+,23-/m0/s1.
What are the key properties of (4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
(4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-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 (4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 159035049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).