(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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile

C25H28F2N8O — CID 167845094

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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C(F)F)c6cc(C#N)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H28F2N8O/c1-14-21(29)25(13-36-14)5-8-34(9-6-25)19-12-30-20-23(31-19)32-33-24(20)35-7-4-16(22(26)27)17-10-15(11-28)2-3-18(17)35/h2-3,10,12,14,16,21-22H,4-9,13,29H2,1H3,(H,31,32,33)/t14-,16-,21+/m0/s1
InChIKeyIVUAVTGEQNPGOW-WDUKFBBWSA-N
MW494.55 g/mol
LogP3.45
Rot. Bonds3

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]-4-(difluoromethyl)-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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 167845094) has the molecular formula C25H28F2N8O and a molecular weight of 494.55 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]-4-(difluoromethyl)-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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID167845094
Molecular FormulaC25H28F2N8O
Molecular Weight494.55 g/mol
Exact Mass494.24
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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C(F)F)c6cc(C#N)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H28F2N8O/c1-14-21(29)25(13-36-14)5-8-34(9-6-25)19-12-30-20-23(31-19)32-33-24(20)35-7-4-16(22(26)27)17-10-15(11-28)2-3-18(17)35/h2-3,10,12,14,16,21-22H,4-9,13,29H2,1H3,(H,31,32,33)/t14-,16-,21+/m0/s1
InChIKeyIVUAVTGEQNPGOW-WDUKFBBWSA-N
XLogP3.45
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.45
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]-4-(difluoromethyl)-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]-4-(difluoromethyl)-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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 167845094) 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]-4-(difluoromethyl)-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]-4-(difluoromethyl)-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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile is C[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C(F)F)c6cc(C#N)ccc65)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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is IVUAVTGEQNPGOW-WDUKFBBWSA-N. The full InChI is InChI=1S/C25H28F2N8O/c1-14-21(29)25(13-36-14)5-8-34(9-6-25)19-12-30-20-23(31-19)32-33-24(20)35-7-4-16(22(26)27)17-10-15(11-28)2-3-18(17)35/h2-3,10,12,14,16,21-22H,4-9,13,29H2,1H3,(H,31,32,33)/t14-,16-,21+/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]-4-(difluoromethyl)-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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 494.55 g/mol, XLogP of 3.45, 3 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]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 167845094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).