4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile

C19H18F3N7S — CID 155796697

IUPAC4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile
SMILESCC1(N)CCN(c2nc3ncc(Sc4ccc(C#N)cc4C(F)(F)F)nc3[nH]2)CC1
InChIInChI=1S/C19H18F3N7S/c1-18(24)4-6-29(7-5-18)17-27-15-16(28-17)26-14(10-25-15)30-13-3-2-11(9-23)8-12(13)19(20,21)22/h2-3,8,10H,4-7,24H2,1H3,(H,25,26,27,28)
InChIKeyBFFVVCCLFIVJTH-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.71
Rot. Bonds3

About 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile

4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 155796697) has the molecular formula C19H18F3N7S and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile
PubChem CID155796697
Molecular FormulaC19H18F3N7S
Molecular Weight433.46 g/mol
Exact Mass433.13
IUPAC Name4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile
SMILESCC1(N)CCN(c2nc3ncc(Sc4ccc(C#N)cc4C(F)(F)F)nc3[nH]2)CC1
InChIInChI=1S/C19H18F3N7S/c1-18(24)4-6-29(7-5-18)17-27-15-16(28-17)26-14(10-25-15)30-13-3-2-11(9-23)8-12(13)19(20,21)22/h2-3,8,10H,4-7,24H2,1H3,(H,25,26,27,28)
InChIKeyBFFVVCCLFIVJTH-UHFFFAOYSA-N
XLogP3.71
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile (CID 155796697) is 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile is CC1(N)CCN(c2nc3ncc(Sc4ccc(C#N)cc4C(F)(F)F)nc3[nH]2)CC1.
What is the InChIKey of 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is BFFVVCCLFIVJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7S/c1-18(24)4-6-29(7-5-18)17-27-15-16(28-17)26-14(10-25-15)30-13-3-2-11(9-23)8-12(13)19(20,21)22/h2-3,8,10H,4-7,24H2,1H3,(H,25,26,27,28).
What are the key properties of 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile?
4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 433.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155796697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).