(4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C19H25FN4O2 — CID 129338216

IUPAC(4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](NC[C@H](O)c2cccc(F)c2)CC(=O)N1C
InChIInChI=1S/C19H25FN4O2/c1-11-18(12(2)24(4)22-11)19-15(9-17(26)23(19)3)21-10-16(25)13-6-5-7-14(20)8-13/h5-8,15-16,19,21,25H,9-10H2,1-4H3/t15-,16+,19-/m1/s1
InChIKeyUEKJOSVRECYAOB-JTDSTZFVSA-N
MW360.43 g/mol
LogP1.77
Rot. Bonds5

About (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129338216) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129338216
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name(4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](NC[C@H](O)c2cccc(F)c2)CC(=O)N1C
InChIInChI=1S/C19H25FN4O2/c1-11-18(12(2)24(4)22-11)19-15(9-17(26)23(19)3)21-10-16(25)13-6-5-7-14(20)8-13/h5-8,15-16,19,21,25H,9-10H2,1-4H3/t15-,16+,19-/m1/s1
InChIKeyUEKJOSVRECYAOB-JTDSTZFVSA-N
XLogP1.77
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 129338216) is (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1nn(C)c(C)c1[C@H]1[C@H](NC[C@H](O)c2cccc(F)c2)CC(=O)N1C.
What is the InChIKey of (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is UEKJOSVRECYAOB-JTDSTZFVSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-11-18(12(2)24(4)22-11)19-15(9-17(26)23(19)3)21-10-16(25)13-6-5-7-14(20)8-13/h5-8,15-16,19,21,25H,9-10H2,1-4H3/t15-,16+,19-/m1/s1.
What are the key properties of (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 360.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129338216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).