(3S,4S)-8-[3-[6-(difluoromethyl)-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

C23H28F2N8O — CID 167845083

IUPAC(3S,4S)-8-[3-[6-(difluoromethyl)-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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C(F)F)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C23H28F2N8O/c1-13-19(26)23(12-34-13)6-9-32(10-7-23)17-11-27-18-21(29-17)30-31-22(18)33-8-2-3-14-16(33)5-4-15(28-14)20(24)25/h4-5,11,13,19-20H,2-3,6-10,12,26H2,1H3,(H,29,30,31)/t13-,19+/m0/s1
InChIKeyGVIYRGUBCIIJHS-ORAYPTAESA-N
MW470.53 g/mol
LogP3.10
Rot. Bonds3

About (3S,4S)-8-[3-[6-(difluoromethyl)-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

(3S,4S)-8-[3-[6-(difluoromethyl)-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 (PubChem CID 167845083) has the molecular formula C23H28F2N8O and a molecular weight of 470.53 g/mol. Its IUPAC name is (3S,4S)-8-[3-[6-(difluoromethyl)-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.

Molecular Properties

Compound Name(3S,4S)-8-[3-[6-(difluoromethyl)-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
PubChem CID167845083
Molecular FormulaC23H28F2N8O
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Name(3S,4S)-8-[3-[6-(difluoromethyl)-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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C(F)F)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C23H28F2N8O/c1-13-19(26)23(12-34-13)6-9-32(10-7-23)17-11-27-18-21(29-17)30-31-22(18)33-8-2-3-14-16(33)5-4-15(28-14)20(24)25/h4-5,11,13,19-20H,2-3,6-10,12,26H2,1H3,(H,29,30,31)/t13-,19+/m0/s1
InChIKeyGVIYRGUBCIIJHS-ORAYPTAESA-N
XLogP3.10
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[3-[6-(difluoromethyl)-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?
The IUPAC name of (3S,4S)-8-[3-[6-(difluoromethyl)-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 167845083) is (3S,4S)-8-[3-[6-(difluoromethyl)-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.
What is the SMILES notation for (3S,4S)-8-[3-[6-(difluoromethyl)-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?
The canonical SMILES for (3S,4S)-8-[3-[6-(difluoromethyl)-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 is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C(F)F)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[3-[6-(difluoromethyl)-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?
The InChIKey is GVIYRGUBCIIJHS-ORAYPTAESA-N. The full InChI is InChI=1S/C23H28F2N8O/c1-13-19(26)23(12-34-13)6-9-32(10-7-23)17-11-27-18-21(29-17)30-31-22(18)33-8-2-3-14-16(33)5-4-15(28-14)20(24)25/h4-5,11,13,19-20H,2-3,6-10,12,26H2,1H3,(H,29,30,31)/t13-,19+/m0/s1.
What are the key properties of (3S,4S)-8-[3-[6-(difluoromethyl)-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?
(3S,4S)-8-[3-[6-(difluoromethyl)-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 has a molecular weight of 470.53 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[3-[6-(difluoromethyl)-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 is sourced from PubChem (CID 167845083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).