(1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

C26H25F5N4O3 — CID 59356389

IUPAC(1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
SMILESFc1cc(F)cc(-c2cc(OC3C[C@H]4CC[C@@H](C3)N4c3ccc(C(F)(F)F)cn3)n(CC3OCCO3)n2)c1
InChIInChI=1S/C26H25F5N4O3/c27-17-7-15(8-18(28)9-17)22-12-24(34(33-22)14-25-36-5-6-37-25)38-21-10-19-2-3-20(11-21)35(19)23-4-1-16(13-32-23)26(29,30)31/h1,4,7-9,12-13,19-21,25H,2-3,5-6,10-11,14H2/t19-,20+,21?
InChIKeySNDDVXCVGNSBIK-WCRBZPEASA-N
MW536.50 g/mol
LogP5.19
Rot. Bonds6

About (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (PubChem CID 59356389) has the molecular formula C26H25F5N4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
PubChem CID59356389
Molecular FormulaC26H25F5N4O3
Molecular Weight536.50 g/mol
Exact Mass536.18
IUPAC Name(1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
SMILESFc1cc(F)cc(-c2cc(OC3C[C@H]4CC[C@@H](C3)N4c3ccc(C(F)(F)F)cn3)n(CC3OCCO3)n2)c1
InChIInChI=1S/C26H25F5N4O3/c27-17-7-15(8-18(28)9-17)22-12-24(34(33-22)14-25-36-5-6-37-25)38-21-10-19-2-3-20(11-21)35(19)23-4-1-16(13-32-23)26(29,30)31/h1,4,7-9,12-13,19-21,25H,2-3,5-6,10-11,14H2/t19-,20+,21?
InChIKeySNDDVXCVGNSBIK-WCRBZPEASA-N
XLogP5.19
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (CID 59356389) is (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is Fc1cc(F)cc(-c2cc(OC3C[C@H]4CC[C@@H](C3)N4c3ccc(C(F)(F)F)cn3)n(CC3OCCO3)n2)c1.
What is the InChIKey of (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is SNDDVXCVGNSBIK-WCRBZPEASA-N. The full InChI is InChI=1S/C26H25F5N4O3/c27-17-7-15(8-18(28)9-17)22-12-24(34(33-22)14-25-36-5-6-37-25)38-21-10-19-2-3-20(11-21)35(19)23-4-1-16(13-32-23)26(29,30)31/h1,4,7-9,12-13,19-21,25H,2-3,5-6,10-11,14H2/t19-,20+,21?.
What are the key properties of (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 536.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 59356389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).