[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol

C21H24FN7O2S — CID 134387656

IUPAC[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol
SMILESCn1ncc(NC(O)c2csc(-n3ncc4ccccc43)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H24FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)15(9-24-28)26-20(30)16-11-32-21(27-16)29-17-5-3-2-4-12(17)8-25-29/h2-5,8-9,11,13-14,18,20,26,30H,6-7,10,23H2,1H3/t13-,14-,18+,20?/m1/s1
InChIKeyGGVDNDXSFWTMNA-XTZRUQCWSA-N
MW457.54 g/mol
LogP2.84
Rot. Bonds5

About [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol (PubChem CID 134387656) has the molecular formula C21H24FN7O2S and a molecular weight of 457.54 g/mol. Its IUPAC name is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol.

Molecular Properties

Compound Name[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol
PubChem CID134387656
Molecular FormulaC21H24FN7O2S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC Name[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol
SMILESCn1ncc(NC(O)c2csc(-n3ncc4ccccc43)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H24FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)15(9-24-28)26-20(30)16-11-32-21(27-16)29-17-5-3-2-4-12(17)8-25-29/h2-5,8-9,11,13-14,18,20,26,30H,6-7,10,23H2,1H3/t13-,14-,18+,20?/m1/s1
InChIKeyGGVDNDXSFWTMNA-XTZRUQCWSA-N
XLogP2.84
TPSA116.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol?
The IUPAC name of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol (CID 134387656) is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol.
What is the SMILES notation for [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol?
The canonical SMILES for [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol is Cn1ncc(NC(O)c2csc(-n3ncc4ccccc43)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.
What is the InChIKey of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol?
The InChIKey is GGVDNDXSFWTMNA-XTZRUQCWSA-N. The full InChI is InChI=1S/C21H24FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)15(9-24-28)26-20(30)16-11-32-21(27-16)29-17-5-3-2-4-12(17)8-25-29/h2-5,8-9,11,13-14,18,20,26,30H,6-7,10,23H2,1H3/t13-,14-,18+,20?/m1/s1.
What are the key properties of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol?
[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol has a molecular weight of 457.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-(2-indazol-1-yl-1,3-thiazol-4-yl)methanol is sourced from PubChem (CID 134387656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).