(3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol

C22H24FN7OS — CID 58299957

IUPAC(3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2csc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)n2)C1
InChIInChI=1S/C22H24FN7OS/c23-19-18-16(5-7-24-19)17-9-25-21(27-20(17)30(18)14-3-1-2-4-14)28-22-26-13(12-32-22)10-29-8-6-15(31)11-29/h5,7,9,12,14-15,31H,1-4,6,8,10-11H2,(H,25,26,27,28)/t15-/m0/s1
InChIKeyNLFOYPRDIYQCLG-HNNXBMFYSA-N
MW453.55 g/mol
LogP4.00
Rot. Bonds5

About (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 58299957) has the molecular formula C22H24FN7OS and a molecular weight of 453.55 g/mol. Its IUPAC name is (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID58299957
Molecular FormulaC22H24FN7OS
Molecular Weight453.55 g/mol
Exact Mass453.17
IUPAC Name(3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2csc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)n2)C1
InChIInChI=1S/C22H24FN7OS/c23-19-18-16(5-7-24-19)17-9-25-21(27-20(17)30(18)14-3-1-2-4-14)28-22-26-13(12-32-22)10-29-8-6-15(31)11-29/h5,7,9,12,14-15,31H,1-4,6,8,10-11H2,(H,25,26,27,28)/t15-/m0/s1
InChIKeyNLFOYPRDIYQCLG-HNNXBMFYSA-N
XLogP4.00
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-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 (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol (CID 58299957) is (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol is O[C@H]1CCN(Cc2csc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)n2)C1.
What is the InChIKey of (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is NLFOYPRDIYQCLG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FN7OS/c23-19-18-16(5-7-24-19)17-9-25-21(27-20(17)30(18)14-3-1-2-4-14)28-22-26-13(12-32-22)10-29-8-6-15(31)11-29/h5,7,9,12,14-15,31H,1-4,6,8,10-11H2,(H,25,26,27,28)/t15-/m0/s1.
What are the key properties of (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 453.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 58299957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).