(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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

C23H29FN8O — CID 146641624

IUPAC(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2cc(F)cnc21
InChIInChI=1S/C23H29FN8O/c1-13-3-6-32(16-9-15(24)10-26-18(13)16)22-19-21(29-30-22)28-17(11-27-19)31-7-4-23(5-8-31)12-33-14(2)20(23)25/h9-11,13-14,20H,3-8,12,25H2,1-2H3,(H,28,29,30)/t13-,14+,20-/m1/s1
InChIKeyYBAJGLCDUSNDJB-LAPQFRIASA-N
MW452.54 g/mol
LogP2.86
Rot. Bonds2

About (3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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-[(4R)-7-fluoro-4-methyl-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 146641624) has the molecular formula C23H29FN8O and a molecular weight of 452.54 g/mol. Its IUPAC name is (3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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-[(4R)-7-fluoro-4-methyl-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 CID146641624
Molecular FormulaC23H29FN8O
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2cc(F)cnc21
InChIInChI=1S/C23H29FN8O/c1-13-3-6-32(16-9-15(24)10-26-18(13)16)22-19-21(29-30-22)28-17(11-27-19)31-7-4-23(5-8-31)12-33-14(2)20(23)25/h9-11,13-14,20H,3-8,12,25H2,1-2H3,(H,28,29,30)/t13-,14+,20-/m1/s1
InChIKeyYBAJGLCDUSNDJB-LAPQFRIASA-N
XLogP2.86
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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-[(4R)-7-fluoro-4-methyl-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-[(4R)-7-fluoro-4-methyl-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 146641624) is (3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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-[(4R)-7-fluoro-4-methyl-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-[(4R)-7-fluoro-4-methyl-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]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2cc(F)cnc21.
What is the InChIKey of (3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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 YBAJGLCDUSNDJB-LAPQFRIASA-N. The full InChI is InChI=1S/C23H29FN8O/c1-13-3-6-32(16-9-15(24)10-26-18(13)16)22-19-21(29-30-22)28-17(11-27-19)31-7-4-23(5-8-31)12-33-14(2)20(23)25/h9-11,13-14,20H,3-8,12,25H2,1-2H3,(H,28,29,30)/t13-,14+,20-/m1/s1.
What are the key properties of (3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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-[(4R)-7-fluoro-4-methyl-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 452.54 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-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 146641624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).