1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol

C19H24F3N5O — CID 155283546

IUPAC1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol
SMILESCC[C@@H]1CN(C(O)CCCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H24F3N5O/c1-2-12-10-26(17(28)4-3-6-19(20,21)22)11-13(12)15-8-24-16-9-25-18-14(27(15)16)5-7-23-18/h5,7-9,12-13,17,23,28H,2-4,6,10-11H2,1H3/t12-,13+,17?/m1/s1
InChIKeyURQGGUSHKMMCAL-LABGONDVSA-N
MW395.43 g/mol
LogP3.69
Rot. Bonds6

About 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol

1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol (PubChem CID 155283546) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol.

Molecular Properties

Compound Name1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol
PubChem CID155283546
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol
SMILESCC[C@@H]1CN(C(O)CCCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H24F3N5O/c1-2-12-10-26(17(28)4-3-6-19(20,21)22)11-13(12)15-8-24-16-9-25-18-14(27(15)16)5-7-23-18/h5,7-9,12-13,17,23,28H,2-4,6,10-11H2,1H3/t12-,13+,17?/m1/s1
InChIKeyURQGGUSHKMMCAL-LABGONDVSA-N
XLogP3.69
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol?
The IUPAC name of 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol (CID 155283546) is 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol.
What is the SMILES notation for 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol?
The canonical SMILES for 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol is CC[C@@H]1CN(C(O)CCCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol?
The InChIKey is URQGGUSHKMMCAL-LABGONDVSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-2-12-10-26(17(28)4-3-6-19(20,21)22)11-13(12)15-8-24-16-9-25-18-14(27(15)16)5-7-23-18/h5,7-9,12-13,17,23,28H,2-4,6,10-11H2,1H3/t12-,13+,17?/m1/s1.
What are the key properties of 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol?
1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol has a molecular weight of 395.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-5,5,5-trifluoropentan-1-ol is sourced from PubChem (CID 155283546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).