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

C25H30FN9O — CID 146642440

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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(CCF)c6cc(C#N)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H30FN9O/c1-16-22(28)25(15-36-16)4-7-34(8-5-25)20-14-29-21-23(30-20)31-32-24(21)35-11-10-33(9-6-26)19-12-17(13-27)2-3-18(19)35/h2-3,12,14,16,22H,4-11,15,28H2,1H3,(H,30,31,32)/t16-,22+/m0/s1
InChIKeyNDWFDCWDDHHBCL-KSFYIVLOSA-N
MW491.58 g/mol
LogP2.48
Rot. Bonds4

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-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 146642440) has the molecular formula C25H30FN9O and a molecular weight of 491.58 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-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile
PubChem CID146642440
Molecular FormulaC25H30FN9O
Molecular Weight491.58 g/mol
Exact Mass491.26
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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(CCF)c6cc(C#N)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H30FN9O/c1-16-22(28)25(15-36-16)4-7-34(8-5-25)20-14-29-21-23(30-20)31-32-24(21)35-11-10-33(9-6-26)19-12-17(13-27)2-3-18(19)35/h2-3,12,14,16,22H,4-11,15,28H2,1H3,(H,30,31,32)/t16-,22+/m0/s1
InChIKeyNDWFDCWDDHHBCL-KSFYIVLOSA-N
XLogP2.48
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 52.48
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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile with MolForge

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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-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile (CID 146642440) 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-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(CCF)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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile?
The InChIKey is NDWFDCWDDHHBCL-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H30FN9O/c1-16-22(28)25(15-36-16)4-7-34(8-5-25)20-14-29-21-23(30-20)31-32-24(21)35-11-10-33(9-6-26)19-12-17(13-27)2-3-18(19)35/h2-3,12,14,16,22H,4-11,15,28H2,1H3,(H,30,31,32)/t16-,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]-4-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 491.58 g/mol, XLogP of 2.48, 4 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-(2-fluoroethyl)-2,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 146642440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).