3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C19H19F3N4O3 — CID 167497461

IUPAC3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESC[C@@H]1Cn2nc(C34CC(C(=O)O)(C3)C4)cc2-c2cnnc([C@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C19H19F3N4O3/c1-9-5-26-11(3-12(25-26)17-6-18(7-17,8-17)15(27)28)10-4-23-24-14(13(9)10)16(2,29)19(20,21)22/h3-4,9,29H,5-8H2,1-2H3,(H,27,28)/t9-,16+,17?,18?/m1/s1
InChIKeyBCPFRAAVKTZAGY-SIKYHSEISA-N
MW408.38 g/mol
LogP2.73
Rot. Bonds3

About 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 167497461) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID167497461
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESC[C@@H]1Cn2nc(C34CC(C(=O)O)(C3)C4)cc2-c2cnnc([C@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C19H19F3N4O3/c1-9-5-26-11(3-12(25-26)17-6-18(7-17,8-17)15(27)28)10-4-23-24-14(13(9)10)16(2,29)19(20,21)22/h3-4,9,29H,5-8H2,1-2H3,(H,27,28)/t9-,16+,17?,18?/m1/s1
InChIKeyBCPFRAAVKTZAGY-SIKYHSEISA-N
XLogP2.73
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 167497461) is 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is C[C@@H]1Cn2nc(C34CC(C(=O)O)(C3)C4)cc2-c2cnnc([C@](C)(O)C(F)(F)F)c21.
What is the InChIKey of 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is BCPFRAAVKTZAGY-SIKYHSEISA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-9-5-26-11(3-12(25-26)17-6-18(7-17,8-17)15(27)28)10-4-23-24-14(13(9)10)16(2,29)19(20,21)22/h3-4,9,29H,5-8H2,1-2H3,(H,27,28)/t9-,16+,17?,18?/m1/s1.
What are the key properties of 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 408.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 167497461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).