(1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C17H19F5N6O — CID 172515785

IUPAC(1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2cnc3[nH]ncc3c2n1[C@H]1CCN(CCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H19F5N6O/c1-9(29)15-25-12-7-23-14-11(6-24-26-14)13(12)28(15)10-2-4-27(8-10)5-3-16(18,19)17(20,21)22/h6-7,9-10,29H,2-5,8H2,1H3,(H,23,24,26)/t9-,10+/m1/s1
InChIKeyGFEFIYKNRFYNTA-ZJUUUORDSA-N
MW418.37 g/mol
LogP3.20
Rot. Bonds5

About (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 172515785) has the molecular formula C17H19F5N6O and a molecular weight of 418.37 g/mol. Its IUPAC name is (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID172515785
Molecular FormulaC17H19F5N6O
Molecular Weight418.37 g/mol
Exact Mass418.15
IUPAC Name(1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2cnc3[nH]ncc3c2n1[C@H]1CCN(CCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H19F5N6O/c1-9(29)15-25-12-7-23-14-11(6-24-26-14)13(12)28(15)10-2-4-27(8-10)5-3-16(18,19)17(20,21)22/h6-7,9-10,29H,2-5,8H2,1H3,(H,23,24,26)/t9-,10+/m1/s1
InChIKeyGFEFIYKNRFYNTA-ZJUUUORDSA-N
XLogP3.20
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 172515785) is (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is C[C@@H](O)c1nc2cnc3[nH]ncc3c2n1[C@H]1CCN(CCC(F)(F)C(F)(F)F)C1.
What is the InChIKey of (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is GFEFIYKNRFYNTA-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H19F5N6O/c1-9(29)15-25-12-7-23-14-11(6-24-26-14)13(12)28(15)10-2-4-27(8-10)5-3-16(18,19)17(20,21)22/h6-7,9-10,29H,2-5,8H2,1H3,(H,23,24,26)/t9-,10+/m1/s1.
What are the key properties of (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 418.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 172515785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).