5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine

C21H25F2N5O2 — CID 90292757

IUPAC5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(C3[C@H]4CN(C5COC5)C[C@@H]34)n(C3CCC3)n2)cc1OC(F)F
InChIInChI=1S/C21H25F2N5O2/c22-21(23)30-18-4-11(6-25-20(18)24)16-5-17(28(26-16)12-2-1-3-12)19-14-7-27(8-15(14)19)13-9-29-10-13/h4-6,12-15,19,21H,1-3,7-10H2,(H2,24,25)/t14-,15+,19?
InChIKeyXRVULNJXMGSFIV-RTHVDDQRSA-N
MW417.46 g/mol
LogP2.90
Rot. Bonds6

About 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 90292757) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID90292757
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(C3[C@H]4CN(C5COC5)C[C@@H]34)n(C3CCC3)n2)cc1OC(F)F
InChIInChI=1S/C21H25F2N5O2/c22-21(23)30-18-4-11(6-25-20(18)24)16-5-17(28(26-16)12-2-1-3-12)19-14-7-27(8-15(14)19)13-9-29-10-13/h4-6,12-15,19,21H,1-3,7-10H2,(H2,24,25)/t14-,15+,19?
InChIKeyXRVULNJXMGSFIV-RTHVDDQRSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 90292757) is 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(C3[C@H]4CN(C5COC5)C[C@@H]34)n(C3CCC3)n2)cc1OC(F)F.
What is the InChIKey of 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is XRVULNJXMGSFIV-RTHVDDQRSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c22-21(23)30-18-4-11(6-25-20(18)24)16-5-17(28(26-16)12-2-1-3-12)19-14-7-27(8-15(14)19)13-9-29-10-13/h4-6,12-15,19,21H,1-3,7-10H2,(H2,24,25)/t14-,15+,19?.
What are the key properties of 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?
5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 417.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyclobutyl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 90292757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).