1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one

C23H28F3N5O — CID 123917935

IUPAC1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CC(N3CCCC3=O)CC21
InChIInChI=1S/C23H28F3N5O/c1-3-12(2)31-19(21-15-8-14(9-16(15)21)30-6-4-5-20(30)32)10-18(29-31)13-7-17(23(24,25)26)22(27)28-11-13/h7,10-12,14-16,21H,3-6,8-9H2,1-2H3,(H2,27,28)
InChIKeyJZIROAPZZDYMMW-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.63
Rot. Bonds5

About 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one

1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one (PubChem CID 123917935) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one
PubChem CID123917935
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CC(N3CCCC3=O)CC21
InChIInChI=1S/C23H28F3N5O/c1-3-12(2)31-19(21-15-8-14(9-16(15)21)30-6-4-5-20(30)32)10-18(29-31)13-7-17(23(24,25)26)22(27)28-11-13/h7,10-12,14-16,21H,3-6,8-9H2,1-2H3,(H2,27,28)
InChIKeyJZIROAPZZDYMMW-UHFFFAOYSA-N
XLogP4.63
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one?
The IUPAC name of 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one (CID 123917935) is 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one?
The canonical SMILES for 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one is CCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CC(N3CCCC3=O)CC21.
What is the InChIKey of 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one?
The InChIKey is JZIROAPZZDYMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-3-12(2)31-19(21-15-8-14(9-16(15)21)30-6-4-5-20(30)32)10-18(29-31)13-7-17(23(24,25)26)22(27)28-11-13/h7,10-12,14-16,21H,3-6,8-9H2,1-2H3,(H2,27,28).
What are the key properties of 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one?
1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one has a molecular weight of 447.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-butan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one is sourced from PubChem (CID 123917935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).