16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid

C21H21F3N6O4 — CID 146443734

IUPAC16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2c1c1c(n2C2CCNC2)CCC(=O)c2c-1noc2C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6O2.C2HF3O2/c20-18-15-13-11(25(10-5-6-21-7-10)19(15)23-8-22-18)3-4-12(26)14-16(13)24-27-17(14)9-1-2-9;3-2(4,5)1(6)7/h8-10,21H,1-7H2,(H2,20,22,23);(H,6,7)
InChIKeyAHFFBGJVWCXROP-UHFFFAOYSA-N
MW478.43 g/mol
LogP2.84
Rot. Bonds2

About 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid

16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid (PubChem CID 146443734) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid
PubChem CID146443734
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Name16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2c1c1c(n2C2CCNC2)CCC(=O)c2c-1noc2C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6O2.C2HF3O2/c20-18-15-13-11(25(10-5-6-21-7-10)19(15)23-8-22-18)3-4-12(26)14-16(13)24-27-17(14)9-1-2-9;3-2(4,5)1(6)7/h8-10,21H,1-7H2,(H2,20,22,23);(H,6,7)
InChIKeyAHFFBGJVWCXROP-UHFFFAOYSA-N
XLogP2.84
TPSA149.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid (CID 146443734) is 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid is Nc1ncnc2c1c1c(n2C2CCNC2)CCC(=O)c2c-1noc2C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid?
The InChIKey is AHFFBGJVWCXROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2.C2HF3O2/c20-18-15-13-11(25(10-5-6-21-7-10)19(15)23-8-22-18)3-4-12(26)14-16(13)24-27-17(14)9-1-2-9;3-2(4,5)1(6)7/h8-10,21H,1-7H2,(H2,20,22,23);(H,6,7).
What are the key properties of 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid?
16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 478.43 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-5-cyclopropyl-11-pyrrolidin-3-yl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146443734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).