2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C26H31N5O3 — CID 155450812

IUPAC2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cc(C4CC4)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1
InChIInChI=1S/C26H31N5O3/c1-26(2,32)23-11-17(7-9-27-23)29-24-14-21(8-10-28-24)34-25-15-22(16-3-4-16)30-31(25)18-12-19-5-6-20(13-18)33-19/h7-11,14-16,18-20,32H,3-6,12-13H2,1-2H3,(H,27,28,29)/t18?,19-,20+
InChIKeyJNBAIBQCKSJIRR-IHWFROFDSA-N
MW461.57 g/mol
LogP5.20
Rot. Bonds7

About 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 155450812) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID155450812
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cc(C4CC4)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1
InChIInChI=1S/C26H31N5O3/c1-26(2,32)23-11-17(7-9-27-23)29-24-14-21(8-10-28-24)34-25-15-22(16-3-4-16)30-31(25)18-12-19-5-6-20(13-18)33-19/h7-11,14-16,18-20,32H,3-6,12-13H2,1-2H3,(H,27,28,29)/t18?,19-,20+
InChIKeyJNBAIBQCKSJIRR-IHWFROFDSA-N
XLogP5.20
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 155450812) is 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cc(Nc2cc(Oc3cc(C4CC4)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1.
What is the InChIKey of 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is JNBAIBQCKSJIRR-IHWFROFDSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-26(2,32)23-11-17(7-9-27-23)29-24-14-21(8-10-28-24)34-25-15-22(16-3-4-16)30-31(25)18-12-19-5-6-20(13-18)33-19/h7-11,14-16,18-20,32H,3-6,12-13H2,1-2H3,(H,27,28,29)/t18?,19-,20+.
What are the key properties of 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 461.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-cyclopropyl-1-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155450812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).