5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

C21H24F5N5O2 — CID 118161665

IUPAC5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC(F)F)n2)cc1OC(F)(F)F
InChIInChI=1S/C21H24F5N5O2/c22-18(23)10-31-16(19-13-6-12(7-14(13)19)30-1-3-32-4-2-30)8-15(29-31)11-5-17(20(27)28-9-11)33-21(24,25)26/h5,8-9,12-14,18-19H,1-4,6-7,10H2,(H2,27,28)/t12?,13-,14+,19?
InChIKeyQMSAVJMZIWAYOK-LHYKLLTFSA-N
MW473.45 g/mol
LogP3.52
Rot. Bonds6

About 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 118161665) has the molecular formula C21H24F5N5O2 and a molecular weight of 473.45 g/mol. Its IUPAC name is 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
PubChem CID118161665
Molecular FormulaC21H24F5N5O2
Molecular Weight473.45 g/mol
Exact Mass473.19
IUPAC Name5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC(F)F)n2)cc1OC(F)(F)F
InChIInChI=1S/C21H24F5N5O2/c22-18(23)10-31-16(19-13-6-12(7-14(13)19)30-1-3-32-4-2-30)8-15(29-31)11-5-17(20(27)28-9-11)33-21(24,25)26/h5,8-9,12-14,18-19H,1-4,6-7,10H2,(H2,27,28)/t12?,13-,14+,19?
InChIKeyQMSAVJMZIWAYOK-LHYKLLTFSA-N
XLogP3.52
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 118161665) is 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC(F)F)n2)cc1OC(F)(F)F.
What is the InChIKey of 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The InChIKey is QMSAVJMZIWAYOK-LHYKLLTFSA-N. The full InChI is InChI=1S/C21H24F5N5O2/c22-18(23)10-31-16(19-13-6-12(7-14(13)19)30-1-3-32-4-2-30)8-15(29-31)11-5-17(20(27)28-9-11)33-21(24,25)26/h5,8-9,12-14,18-19H,1-4,6-7,10H2,(H2,27,28)/t12?,13-,14+,19?.
What are the key properties of 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 473.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 118161665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).