(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

C28H36FN5O — CID 166525381

IUPAC(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3cc(C4(F)CCNCC4)[nH]n3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C28H36FN5O/c1-19(2)20-5-7-22(8-6-20)28(35,26(3)17-34(4)18-26)23-13-21(15-31-16-23)24-14-25(33-32-24)27(29)9-11-30-12-10-27/h5-8,13-16,19,30,35H,9-12,17-18H2,1-4H3,(H,32,33)/t28-/m0/s1
InChIKeyFMDDFZHOUHZTEA-NDEPHWFRSA-N
MW477.63 g/mol
LogP4.33
Rot. Bonds6

About (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (PubChem CID 166525381) has the molecular formula C28H36FN5O and a molecular weight of 477.63 g/mol. Its IUPAC name is (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
PubChem CID166525381
Molecular FormulaC28H36FN5O
Molecular Weight477.63 g/mol
Exact Mass477.29
IUPAC Name(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3cc(C4(F)CCNCC4)[nH]n3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C28H36FN5O/c1-19(2)20-5-7-22(8-6-20)28(35,26(3)17-34(4)18-26)23-13-21(15-31-16-23)24-14-25(33-32-24)27(29)9-11-30-12-10-27/h5-8,13-16,19,30,35H,9-12,17-18H2,1-4H3,(H,32,33)/t28-/m0/s1
InChIKeyFMDDFZHOUHZTEA-NDEPHWFRSA-N
XLogP4.33
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (CID 166525381) is (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc([C@](O)(c2cncc(-c3cc(C4(F)CCNCC4)[nH]n3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The InChIKey is FMDDFZHOUHZTEA-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H36FN5O/c1-19(2)20-5-7-22(8-6-20)28(35,26(3)17-34(4)18-26)23-13-21(15-31-16-23)24-14-25(33-32-24)27(29)9-11-30-12-10-27/h5-8,13-16,19,30,35H,9-12,17-18H2,1-4H3,(H,32,33)/t28-/m0/s1.
What are the key properties of (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol has a molecular weight of 477.63 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-fluoropiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 166525381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).