[[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol

C22H28F2N6O2S — CID 134387696

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

[[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol (PubChem CID 134387696) has the molecular formula C22H28F2N6O2S and a molecular weight of 478.57 g/mol. Its IUPAC name is [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

• Compound Name: [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol
• PubChem CID: 134387696
• Molecular Formula: C22H28F2N6O2S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.20
• IUPAC Name: [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol
• SMILES: CO[C@H]1[C@H](C)CN(c2c(NC(O)c3csc(-c4c(F)cccc4F)n3)cnn2C)CC[C@H]1N
• InChI: InChI=1S/C22H28F2N6O2S/c1-12-10-30(8-7-15(25)19(12)32-3)22-16(9-26-29(22)2)27-20(31)17-11-33-21(28-17)18-13(23)5-4-6-14(18)24/h4-6,9,11-12,15,19-20,27,31H,7-8,10,25H2,1-3H3/t12-,15-,19+,20?/m1/s1
• InChIKey: UCJIIMNKOKUBTF-CYFMTITCSA-N
• XLogP: 3.11
• TPSA: 101.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol?

The IUPAC name of [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol (CID 134387696) is [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol.

What is the SMILES notation for [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol?

The canonical SMILES for [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol is CO[C@H]1[C@H](C)CN(c2c(NC(O)c3csc(-c4c(F)cccc4F)n3)cnn2C)CC[C@H]1N.

What is the InChIKey of [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol?

The InChIKey is UCJIIMNKOKUBTF-CYFMTITCSA-N. The full InChI is InChI=1S/C22H28F2N6O2S/c1-12-10-30(8-7-15(25)19(12)32-3)22-16(9-26-29(22)2)27-20(31)17-11-33-21(28-17)18-13(23)5-4-6-14(18)24/h4-6,9,11-12,15,19-20,27,31H,7-8,10,25H2,1-3H3/t12-,15-,19+,20?/m1/s1.

What are the key properties of [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol?

[[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol has a molecular weight of 478.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[(3R,4S,5R)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 134387696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).