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

C27H31F2N5O3 — CID 149066952

IUPAC1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol
SMILESOC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)CCC(F)(F)CC1
InChIInChI=1S/C27H31F2N5O3/c28-27(29)9-7-26(35,8-10-27)23-15-19(3-11-30-23)32-24-16-21(4-12-31-24)37-22-17-34(20-1-2-20)33-25(22)18-5-13-36-14-6-18/h3-4,11-12,15-18,20,35H,1-2,5-10,13-14H2,(H,30,31,32)
InChIKeyQNAMMQHNTKAVPW-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.83
Rot. Bonds7

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

1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol (PubChem CID 149066952) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol
PubChem CID149066952
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol
SMILESOC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)CCC(F)(F)CC1
InChIInChI=1S/C27H31F2N5O3/c28-27(29)9-7-26(35,8-10-27)23-15-19(3-11-30-23)32-24-16-21(4-12-31-24)37-22-17-34(20-1-2-20)33-25(22)18-5-13-36-14-6-18/h3-4,11-12,15-18,20,35H,1-2,5-10,13-14H2,(H,30,31,32)
InChIKeyQNAMMQHNTKAVPW-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

Analyze 1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)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-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol?
The IUPAC name of 1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol (CID 149066952) is 1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)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-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol?
The canonical SMILES for 1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol is OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)CCC(F)(F)CC1.
What is the InChIKey of 1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol?
The InChIKey is QNAMMQHNTKAVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c28-27(29)9-7-26(35,8-10-27)23-15-19(3-11-30-23)32-24-16-21(4-12-31-24)37-22-17-34(20-1-2-20)33-25(22)18-5-13-36-14-6-18/h3-4,11-12,15-18,20,35H,1-2,5-10,13-14H2,(H,30,31,32).
What are the key properties of 1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol?
1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-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 1-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol is sourced from PubChem (CID 149066952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).