7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine

C27H25F3N8O2 — CID 138712423

IUPAC7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C2CCNCc3cc(cc(OC(F)(F)F)c3)COc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1
InChIInChI=1S/C27H25F3N8O2/c28-27(29,30)40-21-8-17-6-18(9-21)15-39-20-3-1-2-16(7-20)13-38-14-19(12-33-38)22(4-5-32-11-17)23-10-24(31)34-26-25(23)35-37-36-26/h1-3,6-10,12,14,22,32H,4-5,11,13,15H2,(H3,31,34,35,36,37)
InChIKeyFYFDCZJFHJFBDG-UHFFFAOYSA-N
MW550.55 g/mol
LogP4.28
Rot. Bonds2

About 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 138712423) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID138712423
Molecular FormulaC27H25F3N8O2
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC Name7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C2CCNCc3cc(cc(OC(F)(F)F)c3)COc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1
InChIInChI=1S/C27H25F3N8O2/c28-27(29,30)40-21-8-17-6-18(9-21)15-39-20-3-1-2-16(7-20)13-38-14-19(12-33-38)22(4-5-32-11-17)23-10-24(31)34-26-25(23)35-37-36-26/h1-3,6-10,12,14,22,32H,4-5,11,13,15H2,(H3,31,34,35,36,37)
InChIKeyFYFDCZJFHJFBDG-UHFFFAOYSA-N
XLogP4.28
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 138712423) is 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C2CCNCc3cc(cc(OC(F)(F)F)c3)COc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1.
What is the InChIKey of 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is FYFDCZJFHJFBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c28-27(29,30)40-21-8-17-6-18(9-21)15-39-20-3-1-2-16(7-20)13-38-14-19(12-33-38)22(4-5-32-11-17)23-10-24(31)34-26-25(23)35-37-36-26/h1-3,6-10,12,14,22,32H,4-5,11,13,15H2,(H3,31,34,35,36,37).
What are the key properties of 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 550.55 g/mol, XLogP of 4.28, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[14-(trifluoromethoxy)-18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 138712423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).