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

C21H24F5N5O — CID 118161605

IUPAC5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC(F)F)n2)cc1C(F)(F)F
InChIInChI=1S/C21H24F5N5O/c22-18(23)10-31-17(19-13-6-12(7-14(13)19)30-1-3-32-4-2-30)8-16(29-31)11-5-15(21(24,25)26)20(27)28-9-11/h5,8-9,12-14,18-19H,1-4,6-7,10H2,(H2,27,28)/t12?,13-,14+,19?
InChIKeyMLDPMMUDOUMZCL-LHYKLLTFSA-N
MW457.45 g/mol
LogP3.64
Rot. Bonds5

About 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)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-(trifluoromethyl)pyridin-2-amine (PubChem CID 118161605) has the molecular formula C21H24F5N5O and a molecular weight of 457.45 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-(trifluoromethyl)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-(trifluoromethyl)pyridin-2-amine
PubChem CID118161605
Molecular FormulaC21H24F5N5O
Molecular Weight457.45 g/mol
Exact Mass457.19
IUPAC Name5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC(F)F)n2)cc1C(F)(F)F
InChIInChI=1S/C21H24F5N5O/c22-18(23)10-31-17(19-13-6-12(7-14(13)19)30-1-3-32-4-2-30)8-16(29-31)11-5-15(21(24,25)26)20(27)28-9-11/h5,8-9,12-14,18-19H,1-4,6-7,10H2,(H2,27,28)/t12?,13-,14+,19?
InChIKeyMLDPMMUDOUMZCL-LHYKLLTFSA-N
XLogP3.64
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)pyridin-2-amine (CID 118161605) is 5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC(F)F)n2)cc1C(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-(trifluoromethyl)pyridin-2-amine?
The InChIKey is MLDPMMUDOUMZCL-LHYKLLTFSA-N. The full InChI is InChI=1S/C21H24F5N5O/c22-18(23)10-31-17(19-13-6-12(7-14(13)19)30-1-3-32-4-2-30)8-16(29-31)11-5-15(21(24,25)26)20(27)28-9-11/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-(trifluoromethyl)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-(trifluoromethyl)pyridin-2-amine has a molecular weight of 457.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 118161605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).