3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C27H25FN6O3 — CID 122520409

IUPAC3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(Nc2ccc(N3CC[C@]4(CC(CO)CO4)C3)cn2)c2c(n1)CNC2=O
InChIInChI=1S/C27H25FN6O3/c28-19-3-1-2-17(10-29)24(19)20-8-21(25-22(32-20)12-31-26(25)36)33-23-5-4-18(11-30-23)34-7-6-27(15-34)9-16(13-35)14-37-27/h1-5,8,11,16,35H,6-7,9,12-15H2,(H,31,36)(H,30,32,33)/t16?,27-/m0/s1
InChIKeyLHCNFCSCEAYHQK-GPZGZDFJSA-N
MW500.53 g/mol
LogP3.12
Rot. Bonds5

About 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 122520409) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID122520409
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(Nc2ccc(N3CC[C@]4(CC(CO)CO4)C3)cn2)c2c(n1)CNC2=O
InChIInChI=1S/C27H25FN6O3/c28-19-3-1-2-17(10-29)24(19)20-8-21(25-22(32-20)12-31-26(25)36)33-23-5-4-18(11-30-23)34-7-6-27(15-34)9-16(13-35)14-37-27/h1-5,8,11,16,35H,6-7,9,12-15H2,(H,31,36)(H,30,32,33)/t16?,27-/m0/s1
InChIKeyLHCNFCSCEAYHQK-GPZGZDFJSA-N
XLogP3.12
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 122520409) is 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(Nc2ccc(N3CC[C@]4(CC(CO)CO4)C3)cn2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is LHCNFCSCEAYHQK-GPZGZDFJSA-N. The full InChI is InChI=1S/C27H25FN6O3/c28-19-3-1-2-17(10-29)24(19)20-8-21(25-22(32-20)12-31-26(25)36)33-23-5-4-18(11-30-23)34-7-6-27(15-34)9-16(13-35)14-37-27/h1-5,8,11,16,35H,6-7,9,12-15H2,(H,31,36)(H,30,32,33)/t16?,27-/m0/s1.
What are the key properties of 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 500.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[[5-[(5R)-3-(hydroxymethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 122520409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).