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

C26H27F4N5O2 — CID 162675512

IUPAC1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol
SMILESOC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCC(F)(F)CC1
InChIInChI=1S/C26H27F4N5O2/c27-25(28)7-5-24(36,6-8-25)21-11-17(3-9-31-21)33-22-12-19(4-10-32-22)37-20-15-35(18-1-2-18)34-23(20)16-13-26(29,30)14-16/h3-4,9-12,15-16,18,36H,1-2,5-8,13-14H2,(H,31,32,33)
InChIKeyJJZBAWFKKKWSHN-UHFFFAOYSA-N
MW517.53 g/mol
LogP6.45
Rot. Bonds7

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

1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol (PubChem CID 162675512) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol
PubChem CID162675512
Molecular FormulaC26H27F4N5O2
Molecular Weight517.53 g/mol
Exact Mass517.21
IUPAC Name1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol
SMILESOC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCC(F)(F)CC1
InChIInChI=1S/C26H27F4N5O2/c27-25(28)7-5-24(36,6-8-25)21-11-17(3-9-31-21)33-22-12-19(4-10-32-22)37-20-15-35(18-1-2-18)34-23(20)16-13-26(29,30)14-16/h3-4,9-12,15-16,18,36H,1-2,5-8,13-14H2,(H,31,32,33)
InChIKeyJJZBAWFKKKWSHN-UHFFFAOYSA-N
XLogP6.45
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol?
The IUPAC name of 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol (CID 162675512) is 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol.
What is the SMILES notation for 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol?
The canonical SMILES for 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol is OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCC(F)(F)CC1.
What is the InChIKey of 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol?
The InChIKey is JJZBAWFKKKWSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O2/c27-25(28)7-5-24(36,6-8-25)21-11-17(3-9-31-21)33-22-12-19(4-10-32-22)37-20-15-35(18-1-2-18)34-23(20)16-13-26(29,30)14-16/h3-4,9-12,15-16,18,36H,1-2,5-8,13-14H2,(H,31,32,33).
What are the key properties of 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol?
1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol has a molecular weight of 517.53 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol is sourced from PubChem (CID 162675512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).