1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol

C27H34N4O2 — CID 166525456

IUPAC1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3cc(C4(O)CCC4)[nH]n3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C27H34N4O2/c1-18(2)19-6-8-21(9-7-19)27(33,25(3)16-31(4)17-25)22-12-20(14-28-15-22)23-13-24(30-29-23)26(32)10-5-11-26/h6-9,12-15,18,32-33H,5,10-11,16-17H2,1-4H3,(H,29,30)/t27-/m0/s1
InChIKeyJAMHGOSOAQRPRZ-MHZLTWQESA-N
MW446.60 g/mol
LogP4.15
Rot. Bonds6

About 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol

1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol (PubChem CID 166525456) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol
PubChem CID166525456
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3cc(C4(O)CCC4)[nH]n3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C27H34N4O2/c1-18(2)19-6-8-21(9-7-19)27(33,25(3)16-31(4)17-25)22-12-20(14-28-15-22)23-13-24(30-29-23)26(32)10-5-11-26/h6-9,12-15,18,32-33H,5,10-11,16-17H2,1-4H3,(H,29,30)/t27-/m0/s1
InChIKeyJAMHGOSOAQRPRZ-MHZLTWQESA-N
XLogP4.15
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol?
The IUPAC name of 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol (CID 166525456) is 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol is CC(C)c1ccc([C@](O)(c2cncc(-c3cc(C4(O)CCC4)[nH]n3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol?
The InChIKey is JAMHGOSOAQRPRZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18(2)19-6-8-21(9-7-19)27(33,25(3)16-31(4)17-25)22-12-20(14-28-15-22)23-13-24(30-29-23)26(32)10-5-11-26/h6-9,12-15,18,32-33H,5,10-11,16-17H2,1-4H3,(H,29,30)/t27-/m0/s1.
What are the key properties of 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol?
1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol has a molecular weight of 446.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol is sourced from PubChem (CID 166525456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).