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

C27H31F2N5O3 — CID 151675006

IUPAC4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol
SMILESOC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCC(F)(F)CC4)ccn3)ccn2)CCOCC1
InChIInChI=1S/C27H31F2N5O3/c28-27(29)7-3-18(4-8-27)25-22(17-34(33-25)20-1-2-20)37-21-6-12-31-24(16-21)32-19-5-11-30-23(15-19)26(35)9-13-36-14-10-26/h5-6,11-12,15-18,20,35H,1-4,7-10,13-14H2,(H,30,31,32)
InChIKeyQZIJDVGLRQELFZ-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.83
Rot. Bonds7

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

4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol (PubChem CID 151675006) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol
PubChem CID151675006
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol
SMILESOC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCC(F)(F)CC4)ccn3)ccn2)CCOCC1
InChIInChI=1S/C27H31F2N5O3/c28-27(29)7-3-18(4-8-27)25-22(17-34(33-25)20-1-2-20)37-21-6-12-31-24(16-21)32-19-5-11-30-23(15-19)26(35)9-13-36-14-10-26/h5-6,11-12,15-18,20,35H,1-4,7-10,13-14H2,(H,30,31,32)
InChIKeyQZIJDVGLRQELFZ-UHFFFAOYSA-N
XLogP5.83
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.83
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-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol?
The IUPAC name of 4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol (CID 151675006) is 4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol.
What is the SMILES notation for 4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol?
The canonical SMILES for 4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol is OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCC(F)(F)CC4)ccn3)ccn2)CCOCC1.
What is the InChIKey of 4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol?
The InChIKey is QZIJDVGLRQELFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c28-27(29)7-3-18(4-8-27)25-22(17-34(33-25)20-1-2-20)37-21-6-12-31-24(16-21)32-19-5-11-30-23(15-19)26(35)9-13-36-14-10-26/h5-6,11-12,15-18,20,35H,1-4,7-10,13-14H2,(H,30,31,32).
What are the key properties of 4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol?
4-[4-[[4-[1-cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol has a molecular weight of 511.57 g/mol, XLogP of 5.83, 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-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]oxan-4-ol is sourced from PubChem (CID 151675006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).