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

C21H24FN7O2S — CID 134387599

IUPAC[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol
SMILESCn1ncc(NC(O)c2csc(-c3n[nH]c4ccccc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H24FN7O2S/c1-29-19(17-7-6-13(23)12(22)9-31-17)15(8-24-29)25-20(30)16-10-32-21(26-16)18-11-4-2-3-5-14(11)27-28-18/h2-5,8,10,12-13,17,20,25,30H,6-7,9,23H2,1H3,(H,27,28)/t12-,13-,17+,20?/m1/s1
InChIKeyZEYYDHHPSAMOIR-OQRBVUAGSA-N
MW457.54 g/mol
LogP3.04
Rot. Bonds5

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

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol (PubChem CID 134387599) 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-(1H-indazol-3-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-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol
PubChem CID134387599
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-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol
SMILESCn1ncc(NC(O)c2csc(-c3n[nH]c4ccccc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H24FN7O2S/c1-29-19(17-7-6-13(23)12(22)9-31-17)15(8-24-29)25-20(30)16-10-32-21(26-16)18-11-4-2-3-5-14(11)27-28-18/h2-5,8,10,12-13,17,20,25,30H,6-7,9,23H2,1H3,(H,27,28)/t12-,13-,17+,20?/m1/s1
InChIKeyZEYYDHHPSAMOIR-OQRBVUAGSA-N
XLogP3.04
TPSA126.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(1H-indazol-3-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-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol (CID 134387599) is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(1H-indazol-3-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-(1H-indazol-3-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-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol is Cn1ncc(NC(O)c2csc(-c3n[nH]c4ccccc34)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-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol?
The InChIKey is ZEYYDHHPSAMOIR-OQRBVUAGSA-N. The full InChI is InChI=1S/C21H24FN7O2S/c1-29-19(17-7-6-13(23)12(22)9-31-17)15(8-24-29)25-20(30)16-10-32-21(26-16)18-11-4-2-3-5-14(11)27-28-18/h2-5,8,10,12-13,17,20,25,30H,6-7,9,23H2,1H3,(H,27,28)/t12-,13-,17+,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-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol?
[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol has a molecular weight of 457.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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-(1H-indazol-3-yl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 134387599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).