4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol

C25H27F2N5O3 — CID 162671643

IUPAC4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol
SMILESOC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCOCC1
InChIInChI=1S/C25H27F2N5O3/c26-25(27)13-16(14-25)23-20(15-32(31-23)18-1-2-18)35-19-4-8-29-22(12-19)30-17-3-7-28-21(11-17)24(33)5-9-34-10-6-24/h3-4,7-8,11-12,15-16,18,33H,1-2,5-6,9-10,13-14H2,(H,28,29,30)
InChIKeyNHRRDTFUEOQFMJ-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.05
Rot. Bonds7

About 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol

4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol (PubChem CID 162671643) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol
PubChem CID162671643
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol
SMILESOC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCOCC1
InChIInChI=1S/C25H27F2N5O3/c26-25(27)13-16(14-25)23-20(15-32(31-23)18-1-2-18)35-19-4-8-29-22(12-19)30-17-3-7-28-21(11-17)24(33)5-9-34-10-6-24/h3-4,7-8,11-12,15-16,18,33H,1-2,5-6,9-10,13-14H2,(H,28,29,30)
InChIKeyNHRRDTFUEOQFMJ-UHFFFAOYSA-N
XLogP5.05
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol?
The IUPAC name of 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol (CID 162671643) is 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol.
What is the SMILES notation for 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol?
The canonical SMILES for 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol is OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCOCC1.
What is the InChIKey of 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol?
The InChIKey is NHRRDTFUEOQFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c26-25(27)13-16(14-25)23-20(15-32(31-23)18-1-2-18)35-19-4-8-29-22(12-19)30-17-3-7-28-21(11-17)24(33)5-9-34-10-6-24/h3-4,7-8,11-12,15-16,18,33H,1-2,5-6,9-10,13-14H2,(H,28,29,30).
What are the key properties of 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol?
4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol has a molecular weight of 483.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol is sourced from PubChem (CID 162671643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).