2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate

C21H23F3N6O4 — CID 155029142

IUPAC2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OCC(F)(F)F)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C21H23F3N6O4/c1-33-20(32)27-11-6-7-12-15(8-11)28-14(19(31)34-10-21(22,23)24)5-3-2-4-13(26)18-29-16(9-25)17(12)30-18/h6-8,13-14,28H,2-5,10,26H2,1H3,(H,27,32)(H,29,30)/t13-,14+/m0/s1
InChIKeyCAGMYYLEAHKYGG-UONOGXRCSA-N
MW480.45 g/mol
LogP3.59
Rot. Bonds3

About 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate

2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (PubChem CID 155029142) has the molecular formula C21H23F3N6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
PubChem CID155029142
Molecular FormulaC21H23F3N6O4
Molecular Weight480.45 g/mol
Exact Mass480.17
IUPAC Name2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OCC(F)(F)F)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C21H23F3N6O4/c1-33-20(32)27-11-6-7-12-15(8-11)28-14(19(31)34-10-21(22,23)24)5-3-2-4-13(26)18-29-16(9-25)17(12)30-18/h6-8,13-14,28H,2-5,10,26H2,1H3,(H,27,32)(H,29,30)/t13-,14+/m0/s1
InChIKeyCAGMYYLEAHKYGG-UONOGXRCSA-N
XLogP3.59
TPSA155.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (CID 155029142) is 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OCC(F)(F)F)CCCC[C@H](N)c1nc(C#N)c-2[nH]1.
What is the InChIKey of 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?
The InChIKey is CAGMYYLEAHKYGG-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23F3N6O4/c1-33-20(32)27-11-6-7-12-15(8-11)28-14(19(31)34-10-21(22,23)24)5-3-2-4-13(26)18-29-16(9-25)17(12)30-18/h6-8,13-14,28H,2-5,10,26H2,1H3,(H,27,32)(H,29,30)/t13-,14+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?
2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate has a molecular weight of 480.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate is sourced from PubChem (CID 155029142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).