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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

C25H29FN8O — CID 167845111

IUPAC1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2cc(F)c(C#N)cc21
InChIInChI=1S/C25H29FN8O/c1-14-3-6-34(19-10-18(26)16(11-27)9-17(14)19)24-21-23(31-32-24)30-20(12-29-21)33-7-4-25(5-8-33)13-35-15(2)22(25)28/h9-10,12,14-15,22H,3-8,13,28H2,1-2H3,(H,30,31,32)/t14?,15-,22+/m0/s1
InChIKeyYTRORJJSPGANHJ-NALCPHKWSA-N
MW476.56 g/mol
LogP3.34
Rot. Bonds2

About 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 167845111) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID167845111
Molecular FormulaC25H29FN8O
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC Name1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2cc(F)c(C#N)cc21
InChIInChI=1S/C25H29FN8O/c1-14-3-6-34(19-10-18(26)16(11-27)9-17(14)19)24-21-23(31-32-24)30-20(12-29-21)33-7-4-25(5-8-33)13-35-15(2)22(25)28/h9-10,12,14-15,22H,3-8,13,28H2,1-2H3,(H,30,31,32)/t14?,15-,22+/m0/s1
InChIKeyYTRORJJSPGANHJ-NALCPHKWSA-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 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile 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 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 167845111) is 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is CC1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2cc(F)c(C#N)cc21.
What is the InChIKey of 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is YTRORJJSPGANHJ-NALCPHKWSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-14-3-6-34(19-10-18(26)16(11-27)9-17(14)19)24-21-23(31-32-24)30-20(12-29-21)33-7-4-25(5-8-33)13-35-15(2)22(25)28/h9-10,12,14-15,22H,3-8,13,28H2,1-2H3,(H,30,31,32)/t14?,15-,22+/m0/s1.
What are the key properties of 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
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]-7-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 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]-7-fluoro-4-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 167845111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).