5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

C17H16F3N7O2 — CID 86299349

IUPAC5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESNc1nn2cc3c(nc2c1C(=O)Nc1cnccc1OCC(F)(F)F)CCNC3
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)8-29-12-2-4-23-6-11(12)25-16(28)13-14(21)26-27-7-9-5-22-3-1-10(9)24-15(13)27/h2,4,6-7,22H,1,3,5,8H2,(H2,21,26)(H,25,28)
InChIKeyLGYUFACEKCOSMS-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.55
Rot. Bonds4

About 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (PubChem CID 86299349) has the molecular formula C17H16F3N7O2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
PubChem CID86299349
Molecular FormulaC17H16F3N7O2
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC Name5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESNc1nn2cc3c(nc2c1C(=O)Nc1cnccc1OCC(F)(F)F)CCNC3
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)8-29-12-2-4-23-6-11(12)25-16(28)13-14(21)26-27-7-9-5-22-3-1-10(9)24-15(13)27/h2,4,6-7,22H,1,3,5,8H2,(H2,21,26)(H,25,28)
InChIKeyLGYUFACEKCOSMS-UHFFFAOYSA-N
XLogP1.55
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The IUPAC name of 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (CID 86299349) is 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is Nc1nn2cc3c(nc2c1C(=O)Nc1cnccc1OCC(F)(F)F)CCNC3.
What is the InChIKey of 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The InChIKey is LGYUFACEKCOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O2/c18-17(19,20)8-29-12-2-4-23-6-11(12)25-16(28)13-14(21)26-27-7-9-5-22-3-1-10(9)24-15(13)27/h2,4,6-7,22H,1,3,5,8H2,(H2,21,26)(H,25,28).
What are the key properties of 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide has a molecular weight of 407.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 86299349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).