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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile

C27H31F2N9O — CID 142484765

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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C6CC(F)(F)C6)c6cc(C#N)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C27H31F2N9O/c1-16-23(31)26(15-39-16)4-6-36(7-5-26)21-14-32-22-24(33-21)34-35-25(22)38-9-8-37(18-11-27(28,29)12-18)20-10-17(13-30)2-3-19(20)38/h2-3,10,14,16,18,23H,4-9,11-12,15,31H2,1H3,(H,33,34,35)/t16-,23+/m0/s1
InChIKeyLTJHZLJCYIYDPU-QMHKHESXSA-N
MW535.60 g/mol
LogP3.31
Rot. Bonds3

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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 142484765) has the molecular formula C27H31F2N9O and a molecular weight of 535.60 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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile
PubChem CID142484765
Molecular FormulaC27H31F2N9O
Molecular Weight535.60 g/mol
Exact Mass535.26
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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C6CC(F)(F)C6)c6cc(C#N)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C27H31F2N9O/c1-16-23(31)26(15-39-16)4-6-36(7-5-26)21-14-32-22-24(33-21)34-35-25(22)38-9-8-37(18-11-27(28,29)12-18)20-10-17(13-30)2-3-19(20)38/h2-3,10,14,16,18,23H,4-9,11-12,15,31H2,1H3,(H,33,34,35)/t16-,23+/m0/s1
InChIKeyLTJHZLJCYIYDPU-QMHKHESXSA-N
XLogP3.31
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile with MolForge

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Related Compounds

(3S,4S)-8-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135388643
(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
(4R)-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 135388512
(3S,4S)-8-[3-[(4S)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146641622
(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146641624
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]-4-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 146642440
(3S,4S)-8-[3-[4-(difluoromethylidene)-2,3-dihydroquinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366224
(3S,4S)-8-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366341
(3S,4S)-8-[3-[5-(difluoromethyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366381
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]-4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 167366392
(3S,4S)-8-[3-[4-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167845062
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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 167845072

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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile (CID 142484765) 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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C6CC(F)(F)C6)c6cc(C#N)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile?
The InChIKey is LTJHZLJCYIYDPU-QMHKHESXSA-N. The full InChI is InChI=1S/C27H31F2N9O/c1-16-23(31)26(15-39-16)4-6-36(7-5-26)21-14-32-22-24(33-21)34-35-25(22)38-9-8-37(18-11-27(28,29)12-18)20-10-17(13-30)2-3-19(20)38/h2-3,10,14,16,18,23H,4-9,11-12,15,31H2,1H3,(H,33,34,35)/t16-,23+/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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 535.60 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-(3,3-difluorocyclobutyl)-2,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 142484765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).