benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate

C33H36F3N7O3S — CID 142484478

IUPACbenzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESO=C(NC1CCCC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)nn(C4CCCCO4)c3n1)CC2)OCc1ccccc1
InChIInChI=1S/C33H36F3N7O3S/c34-33(35,36)28-23(10-7-16-37-28)47-30-27-29(43(41-30)26-12-4-5-19-45-26)40-25(20-38-27)42-17-14-32(15-18-42)13-6-11-24(32)39-31(44)46-21-22-8-2-1-3-9-22/h1-3,7-10,16,20,24,26H,4-6,11-15,17-19,21H2,(H,39,44)
InChIKeyOQWYDRATJHQLEE-UHFFFAOYSA-N
MW667.76 g/mol
LogP7.16
Rot. Bonds7

About benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate

benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 142484478) has the molecular formula C33H36F3N7O3S and a molecular weight of 667.76 g/mol. Its IUPAC name is benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID142484478
Molecular FormulaC33H36F3N7O3S
Molecular Weight667.76 g/mol
Exact Mass667.26
IUPAC Namebenzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESO=C(NC1CCCC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)nn(C4CCCCO4)c3n1)CC2)OCc1ccccc1
InChIInChI=1S/C33H36F3N7O3S/c34-33(35,36)28-23(10-7-16-37-28)47-30-27-29(43(41-30)26-12-4-5-19-45-26)40-25(20-38-27)42-17-14-32(15-18-42)13-6-11-24(32)39-31(44)46-21-22-8-2-1-3-9-22/h1-3,7-10,16,20,24,26H,4-6,11-15,17-19,21H2,(H,39,44)
InChIKeyOQWYDRATJHQLEE-UHFFFAOYSA-N
XLogP7.16
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 142484478) is benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is O=C(NC1CCCC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)nn(C4CCCCO4)c3n1)CC2)OCc1ccccc1.
What is the InChIKey of benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is OQWYDRATJHQLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O3S/c34-33(35,36)28-23(10-7-16-37-28)47-30-27-29(43(41-30)26-12-4-5-19-45-26)40-25(20-38-27)42-17-14-32(15-18-42)13-6-11-24(32)39-31(44)46-21-22-8-2-1-3-9-22/h1-3,7-10,16,20,24,26H,4-6,11-15,17-19,21H2,(H,39,44).
What are the key properties of benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 667.76 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 142484478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).