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

C20H26F3N5O — CID 90292698

IUPAC5-[5-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCOCCN1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C20H26F3N5O/c1-11(2)28-17(18-13-9-27(4-5-29-3)10-14(13)18)7-16(26-28)12-6-15(20(21,22)23)19(24)25-8-12/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H2,24,25)/t13-,14+,18?
InChIKeyBRXQBCVQQFZSJH-UUVAVEHKSA-N
MW409.46 g/mol
LogP3.42
Rot. Bonds6

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

5-[5-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 90292698) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID90292698
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC Name5-[5-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCOCCN1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C20H26F3N5O/c1-11(2)28-17(18-13-9-27(4-5-29-3)10-14(13)18)7-16(26-28)12-6-15(20(21,22)23)19(24)25-8-12/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H2,24,25)/t13-,14+,18?
InChIKeyBRXQBCVQQFZSJH-UUVAVEHKSA-N
XLogP3.42
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(1R,5S)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 90292698) is 5-[5-[(1R,5S)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is COCCN1C[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-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BRXQBCVQQFZSJH-UUVAVEHKSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-11(2)28-17(18-13-9-27(4-5-29-3)10-14(13)18)7-16(26-28)12-6-15(20(21,22)23)19(24)25-8-12/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H2,24,25)/t13-,14+,18?.
What are the key properties of 5-[5-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[5-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 409.46 g/mol, XLogP of 3.42, 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-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 90292698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).