(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

C24H29F2N7O — CID 167845062

IUPAC(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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCC(C(F)F)c6ccccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C24H29F2N7O/c1-14-20(27)24(13-34-14)7-10-32(11-8-24)18-12-28-19-22(29-18)30-31-23(19)33-9-6-16(21(25)26)15-4-2-3-5-17(15)33/h2-5,12,14,16,20-21H,6-11,13,27H2,1H3,(H,29,30,31)/t14-,16?,20+/m0/s1
InChIKeyZFKPMYMFDSDEHJ-MEYYYXTJSA-N
MW469.54 g/mol
LogP3.58
Rot. Bonds3

About (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

(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 (PubChem CID 167845062) has the molecular formula C24H29F2N7O and a molecular weight of 469.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167845062
Molecular FormulaC24H29F2N7O
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Name(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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCC(C(F)F)c6ccccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C24H29F2N7O/c1-14-20(27)24(13-34-14)7-10-32(11-8-24)18-12-28-19-22(29-18)30-31-23(19)33-9-6-16(21(25)26)15-4-2-3-5-17(15)33/h2-5,12,14,16,20-21H,6-11,13,27H2,1H3,(H,29,30,31)/t14-,16?,20+/m0/s1
InChIKeyZFKPMYMFDSDEHJ-MEYYYXTJSA-N
XLogP3.58
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCC(C(F)F)c6ccccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (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?
The InChIKey is ZFKPMYMFDSDEHJ-MEYYYXTJSA-N. The full InChI is InChI=1S/C24H29F2N7O/c1-14-20(27)24(13-34-14)7-10-32(11-8-24)18-12-28-19-22(29-18)30-31-23(19)33-9-6-16(21(25)26)15-4-2-3-5-17(15)33/h2-5,12,14,16,20-21H,6-11,13,27H2,1H3,(H,29,30,31)/t14-,16?,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.54 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167845062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).