8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C20H22F3N7O5 — CID 121352412

IUPAC8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnc(OC[C@H](O)CO)cn1)C1CCN2C1
InChIInChI=1S/C20H22F3N7O5/c21-20(22,23)10-26-18(33)13-1-2-14-17(27-13)30(11-3-4-29(14)7-11)19(34)28-15-5-25-16(6-24-15)35-9-12(32)8-31/h1-2,5-6,11-12,31-32H,3-4,7-10H2,(H,26,33)(H,24,28,34)/t11?,12-/m1/s1
InChIKeyYORHSZQZLRPYGT-PIJUOVFKSA-N
MW497.43 g/mol
LogP0.53
Rot. Bonds7

About 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352412) has the molecular formula C20H22F3N7O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352412
Molecular FormulaC20H22F3N7O5
Molecular Weight497.43 g/mol
Exact Mass497.16
IUPAC Name8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnc(OC[C@H](O)CO)cn1)C1CCN2C1
InChIInChI=1S/C20H22F3N7O5/c21-20(22,23)10-26-18(33)13-1-2-14-17(27-13)30(11-3-4-29(14)7-11)19(34)28-15-5-25-16(6-24-15)35-9-12(32)8-31/h1-2,5-6,11-12,31-32H,3-4,7-10H2,(H,26,33)(H,24,28,34)/t11?,12-/m1/s1
InChIKeyYORHSZQZLRPYGT-PIJUOVFKSA-N
XLogP0.53
TPSA153.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352412) is 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnc(OC[C@H](O)CO)cn1)C1CCN2C1.
What is the InChIKey of 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is YORHSZQZLRPYGT-PIJUOVFKSA-N. The full InChI is InChI=1S/C20H22F3N7O5/c21-20(22,23)10-26-18(33)13-1-2-14-17(27-13)30(11-3-4-29(14)7-11)19(34)28-15-5-25-16(6-24-15)35-9-12(32)8-31/h1-2,5-6,11-12,31-32H,3-4,7-10H2,(H,26,33)(H,24,28,34)/t11?,12-/m1/s1.
What are the key properties of 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 497.43 g/mol, XLogP of 0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).