5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide

C19H17F3N8OS — CID 134207712

IUPAC5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5ncc(C(F)(F)F)cn5)C4)sc3n2n1
InChIInChI=1S/C19H17F3N8OS/c1-8-3-12-26-9(2)28-30(12)17-13(8)14(23)15(32-17)16(31)27-11-6-29(7-11)18-24-4-10(5-25-18)19(20,21)22/h3-5,11H,6-7,23H2,1-2H3,(H,27,31)
InChIKeyMWEOEIIPYCNVIG-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.57
Rot. Bonds3

About 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide

5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (PubChem CID 134207712) has the molecular formula C19H17F3N8OS and a molecular weight of 462.46 g/mol. Its IUPAC name is 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide.

Molecular Properties

Compound Name5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
PubChem CID134207712
Molecular FormulaC19H17F3N8OS
Molecular Weight462.46 g/mol
Exact Mass462.12
IUPAC Name5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
SMILESCc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5ncc(C(F)(F)F)cn5)C4)sc3n2n1
InChIInChI=1S/C19H17F3N8OS/c1-8-3-12-26-9(2)28-30(12)17-13(8)14(23)15(32-17)16(31)27-11-6-29(7-11)18-24-4-10(5-25-18)19(20,21)22/h3-5,11H,6-7,23H2,1-2H3,(H,27,31)
InChIKeyMWEOEIIPYCNVIG-UHFFFAOYSA-N
XLogP2.57
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The IUPAC name of 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide (CID 134207712) is 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide.
What is the SMILES notation for 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The canonical SMILES for 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5ncc(C(F)(F)F)cn5)C4)sc3n2n1.
What is the InChIKey of 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
The InChIKey is MWEOEIIPYCNVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8OS/c1-8-3-12-26-9(2)28-30(12)17-13(8)14(23)15(32-17)16(31)27-11-6-29(7-11)18-24-4-10(5-25-18)19(20,21)22/h3-5,11H,6-7,23H2,1-2H3,(H,27,31).
What are the key properties of 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide?
5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7,11-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide is sourced from PubChem (CID 134207712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).