2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C22H25F2N5O3 — CID 155450804

IUPAC2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)F)nn3C3CCOCC3)ccn2)ccn1
InChIInChI=1S/C22H25F2N5O3/c1-22(2,30)18-11-14(3-7-25-18)27-19-12-16(4-8-26-19)32-20-13-17(21(23)24)28-29(20)15-5-9-31-10-6-15/h3-4,7-8,11-13,15,21,30H,5-6,9-10H2,1-2H3,(H,25,26,27)
InChIKeyKRWSZYNFQCXJIP-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.73
Rot. Bonds7

About 2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 155450804) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID155450804
Molecular FormulaC22H25F2N5O3
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Name2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)F)nn3C3CCOCC3)ccn2)ccn1
InChIInChI=1S/C22H25F2N5O3/c1-22(2,30)18-11-14(3-7-25-18)27-19-12-16(4-8-26-19)32-20-13-17(21(23)24)28-29(20)15-5-9-31-10-6-15/h3-4,7-8,11-13,15,21,30H,5-6,9-10H2,1-2H3,(H,25,26,27)
InChIKeyKRWSZYNFQCXJIP-UHFFFAOYSA-N
XLogP4.73
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 155450804) is 2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)F)nn3C3CCOCC3)ccn2)ccn1.
What is the InChIKey of 2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is KRWSZYNFQCXJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c1-22(2,30)18-11-14(3-7-25-18)27-19-12-16(4-8-26-19)32-20-13-17(21(23)24)28-29(20)15-5-9-31-10-6-15/h3-4,7-8,11-13,15,21,30H,5-6,9-10H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[4-[[4-[3-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 445.47 g/mol, XLogP of 4.73, 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-(difluoromethyl)-1-(oxan-4-yl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155450804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).