2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol

C30H30FN5O4 — CID 175483445

About 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol

2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol (PubChem CID 175483445) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol.

Molecular Properties

• Compound Name: 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol
• PubChem CID: 175483445
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol
• SMILES: OC1COC1c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C4CCOCC4)cc3F)ccn2)ccn1
• InChI: InChI=1S/C30H30FN5O4/c31-24-13-19(18-7-11-38-12-8-18)1-4-23(24)29-27(16-36(35-29)21-2-3-21)40-22-6-10-33-28(15-22)34-20-5-9-32-25(14-20)30-26(37)17-39-30/h1,4-6,9-10,13-16,18,21,26,30,37H,2-3,7-8,11-12,17H2,(H,32,33,34)
• InChIKey: NOEHFQZADZJTDJ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 103.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol?

The IUPAC name of 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol (CID 175483445) is 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol.

What is the SMILES notation for 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol?

The canonical SMILES for 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol is OC1COC1c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C4CCOCC4)cc3F)ccn2)ccn1.

What is the InChIKey of 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol?

The InChIKey is NOEHFQZADZJTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c31-24-13-19(18-7-11-38-12-8-18)1-4-23(24)29-27(16-36(35-29)21-2-3-21)40-22-6-10-33-28(15-22)34-20-5-9-32-25(14-20)30-26(37)17-39-30/h1,4-6,9-10,13-16,18,21,26,30,37H,2-3,7-8,11-12,17H2,(H,32,33,34).

What are the key properties of 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol?

2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol has a molecular weight of 543.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol is sourced from PubChem (CID 175483445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).