1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C25H26F3N7OS — CID 134473779

IUPAC1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Sc3cccnc3C(F)(F)F)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C25H26F3N7OS/c1-24(29)9-12-34(13-10-24)19-14-31-20-22(32-19)35(15-16-5-7-17(36-2)8-6-16)33-23(20)37-18-4-3-11-30-21(18)25(26,27)28/h3-8,11,14H,9-10,12-13,15,29H2,1-2H3
InChIKeyFBNFXCYKIMDTLY-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.77
Rot. Bonds6

About 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 134473779) has the molecular formula C25H26F3N7OS and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID134473779
Molecular FormulaC25H26F3N7OS
Molecular Weight529.59 g/mol
Exact Mass529.19
IUPAC Name1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Sc3cccnc3C(F)(F)F)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C25H26F3N7OS/c1-24(29)9-12-34(13-10-24)19-14-31-20-22(32-19)35(15-16-5-7-17(36-2)8-6-16)33-23(20)37-18-4-3-11-30-21(18)25(26,27)28/h3-8,11,14H,9-10,12-13,15,29H2,1-2H3
InChIKeyFBNFXCYKIMDTLY-UHFFFAOYSA-N
XLogP4.77
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 134473779) is 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is COc1ccc(Cn2nc(Sc3cccnc3C(F)(F)F)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.
What is the InChIKey of 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is FBNFXCYKIMDTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7OS/c1-24(29)9-12-34(13-10-24)19-14-31-20-22(32-19)35(15-16-5-7-17(36-2)8-6-16)33-23(20)37-18-4-3-11-30-21(18)25(26,27)28/h3-8,11,14H,9-10,12-13,15,29H2,1-2H3.
What are the key properties of 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 529.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 134473779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).