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

C32H36F3N7O3S — CID 142485048

IUPACN-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCOc1ccc(CNC2COCC23CCN(c2cnc4c(Sc5cccnc5C(F)(F)F)nn(C5CCCCO5)c4n2)CC3)cc1
InChIInChI=1S/C32H36F3N7O3S/c1-43-22-9-7-21(8-10-22)17-37-24-19-44-20-31(24)11-14-41(15-12-31)25-18-38-27-29(39-25)42(26-6-2-3-16-45-26)40-30(27)46-23-5-4-13-36-28(23)32(33,34)35/h4-5,7-10,13,18,24,26,37H,2-3,6,11-12,14-17,19-20H2,1H3
InChIKeyLICPOFNBIJLJRG-UHFFFAOYSA-N
MW655.75 g/mol
LogP5.87
Rot. Bonds8

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

N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 142485048) has the molecular formula C32H36F3N7O3S and a molecular weight of 655.75 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID142485048
Molecular FormulaC32H36F3N7O3S
Molecular Weight655.75 g/mol
Exact Mass655.26
IUPAC NameN-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCOc1ccc(CNC2COCC23CCN(c2cnc4c(Sc5cccnc5C(F)(F)F)nn(C5CCCCO5)c4n2)CC3)cc1
InChIInChI=1S/C32H36F3N7O3S/c1-43-22-9-7-21(8-10-22)17-37-24-19-44-20-31(24)11-14-41(15-12-31)25-18-38-27-29(39-25)42(26-6-2-3-16-45-26)40-30(27)46-23-5-4-13-36-28(23)32(33,34)35/h4-5,7-10,13,18,24,26,37H,2-3,6,11-12,14-17,19-20H2,1H3
InChIKeyLICPOFNBIJLJRG-UHFFFAOYSA-N
XLogP5.87
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526699
N-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-yl)-6-(4-(2-morpholinoethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526700
US11179397, Example 123
CID 146466869
2,2,2-trifluoro-N-[[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methyl]-1-pyridin-2-ylethanamine
CID 24759642
N-[2-[5-tert-butylsulfanyl-7-[1-(2-methylpyrimidin-5-yl)ethyl]-3-[[6-(trifluoromethyl)pyridin-2-yl]methoxy]pyrrolo[2,3-c]pyridazin-6-yl]ethyl]-N-methylpyridin-2-amine
CID 70850514
1-(4-methoxybenzyl)-3-(4-(2,2,6,6-tetrafluoromorpholino)pyridin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-amine
CID 89811256
(4R)-8-[5-amino-6-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine
CID 118247872
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
CID 118962514
N-(5-tert-butyl-2-methyl-4-pyridinyl)-3-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 123686433
(4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine
CID 126480905
1-[[4-[(3-Fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol
CID 126484442
(4S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol
CID 126499985

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 142485048) is N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is COc1ccc(CNC2COCC23CCN(c2cnc4c(Sc5cccnc5C(F)(F)F)nn(C5CCCCO5)c4n2)CC3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is LICPOFNBIJLJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O3S/c1-43-22-9-7-21(8-10-22)17-37-24-19-44-20-31(24)11-14-41(15-12-31)25-18-38-27-29(39-25)42(26-6-2-3-16-45-26)40-30(27)46-23-5-4-13-36-28(23)32(33,34)35/h4-5,7-10,13,18,24,26,37H,2-3,6,11-12,14-17,19-20H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 655.75 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-8-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 142485048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).