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

C21H28F3N5O — CID 90292720

IUPAC5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCOCC(C)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C21H28F3N5O/c1-11(2)29-18(19-14-8-28(9-15(14)19)12(3)10-30-4)6-17(27-29)13-5-16(21(22,23)24)20(25)26-7-13/h5-7,11-12,14-15,19H,8-10H2,1-4H3,(H2,25,26)/t12?,14-,15+,19?
InChIKeyGFAJQWCNDZLUDF-SSYHOGKLSA-N
MW423.48 g/mol
LogP3.81
Rot. Bonds6

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

5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 90292720) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID90292720
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Name5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCOCC(C)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C21H28F3N5O/c1-11(2)29-18(19-14-8-28(9-15(14)19)12(3)10-30-4)6-17(27-29)13-5-16(21(22,23)24)20(25)26-7-13/h5-7,11-12,14-15,19H,8-10H2,1-4H3,(H2,25,26)/t12?,14-,15+,19?
InChIKeyGFAJQWCNDZLUDF-SSYHOGKLSA-N
XLogP3.81
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 90292720) is 5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is COCC(C)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of 5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is GFAJQWCNDZLUDF-SSYHOGKLSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-11(2)29-18(19-14-8-28(9-15(14)19)12(3)10-30-4)6-17(27-29)13-5-16(21(22,23)24)20(25)26-7-13/h5-7,11-12,14-15,19H,8-10H2,1-4H3,(H2,25,26)/t12?,14-,15+,19?.
What are the key properties of 5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 423.48 g/mol, XLogP of 3.81, 6 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-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 90292720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).