3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

C21H27F2N5O2 — CID 90292686

IUPAC3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(OC(C)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12
InChIInChI=1S/C21H27F2N5O2/c1-11(2)28-17(19-14-7-27(8-15(14)19)13-9-29-10-13)5-16(26-28)12-4-18(20(24)25-6-12)30-21(3,22)23/h4-6,11,13-15,19H,7-10H2,1-3H3,(H2,24,25)/t14-,15+,19?
InChIKeyJXMLSJKVAPPFOM-RTHVDDQRSA-N
MW419.48 g/mol
LogP3.14
Rot. Bonds6

About 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (PubChem CID 90292686) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
PubChem CID90292686
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(OC(C)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12
InChIInChI=1S/C21H27F2N5O2/c1-11(2)28-17(19-14-7-27(8-15(14)19)13-9-29-10-13)5-16(26-28)12-4-18(20(24)25-6-12)30-21(3,22)23/h4-6,11,13-15,19H,7-10H2,1-3H3,(H2,24,25)/t14-,15+,19?
InChIKeyJXMLSJKVAPPFOM-RTHVDDQRSA-N
XLogP3.14
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (CID 90292686) is 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is CC(C)n1nc(-c2cnc(N)c(OC(C)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12.
What is the InChIKey of 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The InChIKey is JXMLSJKVAPPFOM-RTHVDDQRSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-11(2)28-17(19-14-7-27(8-15(14)19)13-9-29-10-13)5-16(26-28)12-4-18(20(24)25-6-12)30-21(3,22)23/h4-6,11,13-15,19H,7-10H2,1-3H3,(H2,24,25)/t14-,15+,19?.
What are the key properties of 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine has a molecular weight of 419.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethoxy)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 90292686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).