5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

C23H32F3N5O — CID 123805629

IUPAC5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CCCN(CCOC)CC21
InChIInChI=1S/C23H32F3N5O/c1-4-14(2)31-20(21-16-6-5-7-30(8-9-32-3)13-17(16)21)11-19(29-31)15-10-18(23(24,25)26)22(27)28-12-15/h10-12,14,16-17,21H,4-9,13H2,1-3H3,(H2,27,28)
InChIKeyNFOAXGZHNUAHJC-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.59
Rot. Bonds7

About 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 123805629) has the molecular formula C23H32F3N5O and a molecular weight of 451.54 g/mol. Its IUPAC name is 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID123805629
Molecular FormulaC23H32F3N5O
Molecular Weight451.54 g/mol
Exact Mass451.26
IUPAC Name5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CCCN(CCOC)CC21
InChIInChI=1S/C23H32F3N5O/c1-4-14(2)31-20(21-16-6-5-7-30(8-9-32-3)13-17(16)21)11-19(29-31)15-10-18(23(24,25)26)22(27)28-12-15/h10-12,14,16-17,21H,4-9,13H2,1-3H3,(H2,27,28)
InChIKeyNFOAXGZHNUAHJC-UHFFFAOYSA-N
XLogP4.59
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]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-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 123805629) is 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CCCN(CCOC)CC21.
What is the InChIKey of 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NFOAXGZHNUAHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O/c1-4-14(2)31-20(21-16-6-5-7-30(8-9-32-3)13-17(16)21)11-19(29-31)15-10-18(23(24,25)26)22(27)28-12-15/h10-12,14,16-17,21H,4-9,13H2,1-3H3,(H2,27,28).
What are the key properties of 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 451.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butan-2-yl-5-[3-(2-methoxyethyl)-3-azabicyclo[5.1.0]octan-8-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 123805629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).