(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

C26H30F2N10O — CID 167366341

IUPAC(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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7cnn(C(F)F)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H30F2N10O/c1-15-22(29)26(14-39-15)6-9-36(10-7-26)20-12-30-21-23(33-20)34-35-24(21)37-8-2-3-18-19(37)5-4-17(32-18)16-11-31-38(13-16)25(27)28/h4-5,11-13,15,22,25H,2-3,6-10,14,29H2,1H3,(H,33,34,35)/t15-,22+/m0/s1
InChIKeyWJWGSFBLIYGJSB-OYHNWAKOSA-N
MW536.59 g/mol
LogP3.42
Rot. Bonds4

About (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

(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 (PubChem CID 167366341) has the molecular formula C26H30F2N10O and a molecular weight of 536.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167366341
Molecular FormulaC26H30F2N10O
Molecular Weight536.59 g/mol
Exact Mass536.26
IUPAC Name(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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7cnn(C(F)F)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H30F2N10O/c1-15-22(29)26(14-39-15)6-9-36(10-7-26)20-12-30-21-23(33-20)34-35-24(21)37-8-2-3-18-19(37)5-4-17(32-18)16-11-31-38(13-16)25(27)28/h4-5,11-13,15,22,25H,2-3,6-10,14,29H2,1H3,(H,33,34,35)/t15-,22+/m0/s1
InChIKeyWJWGSFBLIYGJSB-OYHNWAKOSA-N
XLogP3.42
TPSA126.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7cnn(C(F)F)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (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?
The InChIKey is WJWGSFBLIYGJSB-OYHNWAKOSA-N. The full InChI is InChI=1S/C26H30F2N10O/c1-15-22(29)26(14-39-15)6-9-36(10-7-26)20-12-30-21-23(33-20)34-35-24(21)37-8-2-3-18-19(37)5-4-17(32-18)16-11-31-38(13-16)25(27)28/h4-5,11-13,15,22,25H,2-3,6-10,14,29H2,1H3,(H,33,34,35)/t15-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.59 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167366341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).