[(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide

C31H35FN8O3 — CID 178131393

IUPAC[(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide
SMILESCOc1cnn2cc(-c3nn4c(c3C)CN([C@H]3C[C@H]5C[C@@H]3C[C@@H]5CNC#N)CC4)cc(O[C@H](CO)c3ccc(F)cn3)c12
InChIInChI=1S/C31H35FN8O3/c1-18-26-15-38(25-9-19-7-20(25)8-21(19)11-34-17-33)5-6-39(26)37-30(18)22-10-27(31-28(42-2)13-36-40(31)14-22)43-29(16-41)24-4-3-23(32)12-35-24/h3-4,10,12-14,19-21,25,29,34,41H,5-9,11,15-16H2,1-2H3/t19-,20-,21-,25+,29-/m1/s1
InChIKeyXCALWXOHVCOVNF-HZCWFQEQSA-N
MW586.67 g/mol
LogP3.46
Rot. Bonds9

About [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide

[(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide (PubChem CID 178131393) has the molecular formula C31H35FN8O3 and a molecular weight of 586.67 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide
PubChem CID178131393
Molecular FormulaC31H35FN8O3
Molecular Weight586.67 g/mol
Exact Mass586.28
IUPAC Name[(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide
SMILESCOc1cnn2cc(-c3nn4c(c3C)CN([C@H]3C[C@H]5C[C@@H]3C[C@@H]5CNC#N)CC4)cc(O[C@H](CO)c3ccc(F)cn3)c12
InChIInChI=1S/C31H35FN8O3/c1-18-26-15-38(25-9-19-7-20(25)8-21(19)11-34-17-33)5-6-39(26)37-30(18)22-10-27(31-28(42-2)13-36-40(31)14-22)43-29(16-41)24-4-3-23(32)12-35-24/h3-4,10,12-14,19-21,25,29,34,41H,5-9,11,15-16H2,1-2H3/t19-,20-,21-,25+,29-/m1/s1
InChIKeyXCALWXOHVCOVNF-HZCWFQEQSA-N
XLogP3.46
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide 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 [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide?
The IUPAC name of [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide (CID 178131393) is [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide.
What is the SMILES notation for [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide?
The canonical SMILES for [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide is COc1cnn2cc(-c3nn4c(c3C)CN([C@H]3C[C@H]5C[C@@H]3C[C@@H]5CNC#N)CC4)cc(O[C@H](CO)c3ccc(F)cn3)c12.
What is the InChIKey of [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide?
The InChIKey is XCALWXOHVCOVNF-HZCWFQEQSA-N. The full InChI is InChI=1S/C31H35FN8O3/c1-18-26-15-38(25-9-19-7-20(25)8-21(19)11-34-17-33)5-6-39(26)37-30(18)22-10-27(31-28(42-2)13-36-40(31)14-22)43-29(16-41)24-4-3-23(32)12-35-24/h3-4,10,12-14,19-21,25,29,34,41H,5-9,11,15-16H2,1-2H3/t19-,20-,21-,25+,29-/m1/s1.
What are the key properties of [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide?
[(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide has a molecular weight of 586.67 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide is sourced from PubChem (CID 178131393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).