(4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

C25H29FN8O — CID 135388317

IUPAC(4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6c5ccc(C#N)c6F)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H29FN8O/c1-14-5-8-34(17-4-3-16(11-27)20(26)19(14)17)24-21-23(31-32-24)30-18(12-29-21)33-9-6-25(7-10-33)13-35-15(2)22(25)28/h3-4,12,14-15,22H,5-10,13,28H2,1-2H3,(H,30,31,32)/t14-,15-,22+/m0/s1
InChIKeyOUHGSLDKINUUPQ-AYSMAOOMSA-N
MW476.56 g/mol
LogP3.34
Rot. Bonds2

About (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

(4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 135388317) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name(4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID135388317
Molecular FormulaC25H29FN8O
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC Name(4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6c5ccc(C#N)c6F)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H29FN8O/c1-14-5-8-34(17-4-3-16(11-27)20(26)19(14)17)24-21-23(31-32-24)30-18(12-29-21)33-9-6-25(7-10-33)13-35-15(2)22(25)28/h3-4,12,14-15,22H,5-10,13,28H2,1-2H3,(H,30,31,32)/t14-,15-,22+/m0/s1
InChIKeyOUHGSLDKINUUPQ-AYSMAOOMSA-N
XLogP3.34
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 135388317) is (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is C[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6c5ccc(C#N)c6F)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is OUHGSLDKINUUPQ-AYSMAOOMSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-14-5-8-34(17-4-3-16(11-27)20(26)19(14)17)24-21-23(31-32-24)30-18(12-29-21)33-9-6-25(7-10-33)13-35-15(2)22(25)28/h3-4,12,14-15,22H,5-10,13,28H2,1-2H3,(H,30,31,32)/t14-,15-,22+/m0/s1.
What are the key properties of (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
(4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 476.56 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 135388317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).