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

IUPAC2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol
SMILESOC1COC1c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C4CCOCC4)cc3F)ccn2)ccn1
InChIInChI=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)
InChIKeyNOEHFQZADZJTDJ-UHFFFAOYSA-N
MW543.60 g/mol
LogP5.68
Rot. Bonds8

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 Name2-[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 CID175483445
Molecular FormulaC30H30FN5O4
Molecular Weight543.60 g/mol
Exact Mass543.23
IUPAC Name2-[4-[[4-[1-cyclopropyl-3-[2-fluoro-4-(oxan-4-yl)phenyl]pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxetan-3-ol
SMILESOC1COC1c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C4CCOCC4)cc3F)ccn2)ccn1
InChIInChI=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)
InChIKeyNOEHFQZADZJTDJ-UHFFFAOYSA-N
XLogP5.68
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).