(1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

C23H18FN5OS — CID 71550551

IUPAC(1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@@H]1Cc2ccccc2[C@H]1Nc1nc2ccc(Cn3cnc4cc(F)cnc43)cc2s1
InChIInChI=1S/C23H18FN5OS/c24-15-9-18-22(25-10-15)29(12-26-18)11-13-5-6-17-20(7-13)31-23(27-17)28-21-16-4-2-1-3-14(16)8-19(21)30/h1-7,9-10,12,19,21,30H,8,11H2,(H,27,28)/t19-,21-/m1/s1
InChIKeyJCCHRBKBEPVEOJ-TZIWHRDSSA-N
MW431.50 g/mol
LogP4.30
Rot. Bonds4

About (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

(1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 71550551) has the molecular formula C23H18FN5OS and a molecular weight of 431.50 g/mol. Its IUPAC name is (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID71550551
Molecular FormulaC23H18FN5OS
Molecular Weight431.50 g/mol
Exact Mass431.12
IUPAC Name(1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@@H]1Cc2ccccc2[C@H]1Nc1nc2ccc(Cn3cnc4cc(F)cnc43)cc2s1
InChIInChI=1S/C23H18FN5OS/c24-15-9-18-22(25-10-15)29(12-26-18)11-13-5-6-17-20(7-13)31-23(27-17)28-21-16-4-2-1-3-14(16)8-19(21)30/h1-7,9-10,12,19,21,30H,8,11H2,(H,27,28)/t19-,21-/m1/s1
InChIKeyJCCHRBKBEPVEOJ-TZIWHRDSSA-N
XLogP4.30
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 71550551) is (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is O[C@@H]1Cc2ccccc2[C@H]1Nc1nc2ccc(Cn3cnc4cc(F)cnc43)cc2s1.
What is the InChIKey of (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is JCCHRBKBEPVEOJ-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H18FN5OS/c24-15-9-18-22(25-10-15)29(12-26-18)11-13-5-6-17-20(7-13)31-23(27-17)28-21-16-4-2-1-3-14(16)8-19(21)30/h1-7,9-10,12,19,21,30H,8,11H2,(H,27,28)/t19-,21-/m1/s1.
What are the key properties of (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
(1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 431.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 71550551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).