[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol

C27H30F5N5O3 — CID 134387623

About [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol (PubChem CID 134387623) has the molecular formula C27H30F5N5O3 and a molecular weight of 567.56 g/mol. Its IUPAC name is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol
• PubChem CID: 134387623
• Molecular Formula: C27H30F5N5O3
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.23
• IUPAC Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol
• SMILES: Cn1ncc(NC(O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C27H30F5N5O3/c1-37-25(22-5-3-19(33)18(31)13-40-22)21(12-34-37)36-26(38)20-4-2-15(28)24(35-20)23-16(29)10-14(11-17(23)30)27(32)6-8-39-9-7-27/h2,4,10-12,18-19,22,26,36,38H,3,5-9,13,33H2,1H3/t18-,19-,22+,26?/m1/s1
• InChIKey: RLMVGUBXOLGKAA-JDKDMMNBSA-N
• XLogP: 4.49
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol?

The IUPAC name of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol (CID 134387623) is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol.

What is the SMILES notation for [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol?

The canonical SMILES for [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol is Cn1ncc(NC(O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)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]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol?

The InChIKey is RLMVGUBXOLGKAA-JDKDMMNBSA-N. The full InChI is InChI=1S/C27H30F5N5O3/c1-37-25(22-5-3-19(33)18(31)13-40-22)21(12-34-37)36-26(38)20-4-2-15(28)24(35-20)23-16(29)10-14(11-17(23)30)27(32)6-8-39-9-7-27/h2,4,10-12,18-19,22,26,36,38H,3,5-9,13,33H2,1H3/t18-,19-,22+,26?/m1/s1.

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

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol has a molecular weight of 567.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methanol is sourced from PubChem (CID 134387623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).