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

C24H29F2N5O3S — CID 134387602

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

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]methanol (PubChem CID 134387602) has the molecular formula C24H29F2N5O3S and a molecular weight of 505.59 g/mol. Its IUPAC name is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-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-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]methanol
• PubChem CID: 134387602
• Molecular Formula: C24H29F2N5O3S
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.20
• IUPAC Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]methanol
• SMILES: Cn1ncc(NC(O)c2csc(-c3ccc(C4(C)COC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C24H29F2N5O3S/c1-24(11-33-12-24)13-3-4-14(15(25)7-13)23-30-19(10-35-23)22(32)29-18-8-28-31(2)21(18)20-6-5-17(27)16(26)9-34-20/h3-4,7-8,10,16-17,20,22,29,32H,5-6,9,11-12,27H2,1-2H3/t16-,17-,20+,22?/m1/s1
• InChIKey: KZKSAWLOOYGSBR-RGBDQCHKSA-N
• XLogP: 3.59
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.59
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-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-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-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]methanol (CID 134387602) is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-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-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-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-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]methanol is Cn1ncc(NC(O)c2csc(-c3ccc(C4(C)COC4)cc3F)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-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]methanol?

The InChIKey is KZKSAWLOOYGSBR-RGBDQCHKSA-N. The full InChI is InChI=1S/C24H29F2N5O3S/c1-24(11-33-12-24)13-3-4-14(15(25)7-13)23-30-19(10-35-23)22(32)29-18-8-28-31(2)21(18)20-6-5-17(27)16(26)9-34-20/h3-4,7-8,10,16-17,20,22,29,32H,5-6,9,11-12,27H2,1-2H3/t16-,17-,20+,22?/m1/s1.

What are the key properties of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]methanol?

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]methanol has a molecular weight of 505.59 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 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-[2-fluoro-4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 134387602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).