1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C19H22F3N5O — CID 90292697

IUPAC1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C19H22F3N5O/c1-9(2)27-16(17-12-7-26(10(3)28)8-13(12)17)5-15(25-27)11-4-14(19(20,21)22)18(23)24-6-11/h4-6,9,12-13,17H,7-8H2,1-3H3,(H2,23,24)/t12-,13+,17?
InChIKeyMXPXICXYTFYLPQ-MPYYAJLASA-N
MW393.41 g/mol
LogP3.32
Rot. Bonds3

About 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 90292697) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID90292697
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C19H22F3N5O/c1-9(2)27-16(17-12-7-26(10(3)28)8-13(12)17)5-15(25-27)11-4-14(19(20,21)22)18(23)24-6-11/h4-6,9,12-13,17H,7-8H2,1-3H3,(H2,23,24)/t12-,13+,17?
InChIKeyMXPXICXYTFYLPQ-MPYYAJLASA-N
XLogP3.32
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 90292697) is 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is CC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is MXPXICXYTFYLPQ-MPYYAJLASA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-9(2)27-16(17-12-7-26(10(3)28)8-13(12)17)5-15(25-27)11-4-14(19(20,21)22)18(23)24-6-11/h4-6,9,12-13,17H,7-8H2,1-3H3,(H2,23,24)/t12-,13+,17?.
What are the key properties of 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 393.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 90292697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).