5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

C21H25F4N5O — CID 118161570

IUPAC5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC(F)C3)C[C@@H]12
InChIInChI=1S/C21H25F4N5O/c1-10(2)30-17(19-14-4-13(5-15(14)19)29-8-12(22)9-29)6-16(28-30)11-3-18(20(26)27-7-11)31-21(23,24)25/h3,6-7,10,12-15,19H,4-5,8-9H2,1-2H3,(H2,26,27)/t13?,14-,15+,19?
InChIKeySBOYZLUZMHZNAS-LVFIWVQCSA-N
MW439.46 g/mol
LogP4.15
Rot. Bonds5

About 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 118161570) has the molecular formula C21H25F4N5O and a molecular weight of 439.46 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
PubChem CID118161570
Molecular FormulaC21H25F4N5O
Molecular Weight439.46 g/mol
Exact Mass439.20
IUPAC Name5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC(F)C3)C[C@@H]12
InChIInChI=1S/C21H25F4N5O/c1-10(2)30-17(19-14-4-13(5-15(14)19)29-8-12(22)9-29)6-16(28-30)11-3-18(20(26)27-7-11)31-21(23,24)25/h3,6-7,10,12-15,19H,4-5,8-9H2,1-2H3,(H2,26,27)/t13?,14-,15+,19?
InChIKeySBOYZLUZMHZNAS-LVFIWVQCSA-N
XLogP4.15
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 118161570) is 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC(F)C3)C[C@@H]12.
What is the InChIKey of 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The InChIKey is SBOYZLUZMHZNAS-LVFIWVQCSA-N. The full InChI is InChI=1S/C21H25F4N5O/c1-10(2)30-17(19-14-4-13(5-15(14)19)29-8-12(22)9-29)6-16(28-30)11-3-18(20(26)27-7-11)31-21(23,24)25/h3,6-7,10,12-15,19H,4-5,8-9H2,1-2H3,(H2,26,27)/t13?,14-,15+,19?.
What are the key properties of 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 439.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 118161570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).