(3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one

C17H21FN4O — CID 99822971

IUPAC(3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)n1cc(N[C@H]2CCN(c3ccccc3F)C2=O)cn1
InChIInChI=1S/C17H21FN4O/c1-17(2,3)22-11-12(10-19-22)20-14-8-9-21(16(14)23)15-7-5-4-6-13(15)18/h4-7,10-11,14,20H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyDXRNASZPQSZFBI-AWEZNQCLSA-N
MW316.38 g/mol
LogP2.99
Rot. Bonds3

About (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one

(3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one (PubChem CID 99822971) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
PubChem CID99822971
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name(3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)n1cc(N[C@H]2CCN(c3ccccc3F)C2=O)cn1
InChIInChI=1S/C17H21FN4O/c1-17(2,3)22-11-12(10-19-22)20-14-8-9-21(16(14)23)15-7-5-4-6-13(15)18/h4-7,10-11,14,20H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyDXRNASZPQSZFBI-AWEZNQCLSA-N
XLogP2.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one (CID 99822971) is (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one is CC(C)(C)n1cc(N[C@H]2CCN(c3ccccc3F)C2=O)cn1.
What is the InChIKey of (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The InChIKey is DXRNASZPQSZFBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-17(2,3)22-11-12(10-19-22)20-14-8-9-21(16(14)23)15-7-5-4-6-13(15)18/h4-7,10-11,14,20H,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
(3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one has a molecular weight of 316.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 99822971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).