(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide

C21H22FN7O2 — CID 122290847

IUPAC(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nccn1-c1cc(NCCNC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C21H22FN7O2/c1-14-23-8-9-28(14)19-11-18(26-13-27-19)24-6-7-25-21(31)15-10-20(30)29(12-15)17-4-2-16(22)3-5-17/h2-5,8-9,11,13,15H,6-7,10,12H2,1H3,(H,25,31)(H,24,26,27)/t15-/m0/s1
InChIKeyNVFSWAGBJQMKBY-HNNXBMFYSA-N
MW423.45 g/mol
LogP1.69
Rot. Bonds7

About (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122290847) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122290847
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nccn1-c1cc(NCCNC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C21H22FN7O2/c1-14-23-8-9-28(14)19-11-18(26-13-27-19)24-6-7-25-21(31)15-10-20(30)29(12-15)17-4-2-16(22)3-5-17/h2-5,8-9,11,13,15H,6-7,10,12H2,1H3,(H,25,31)(H,24,26,27)/t15-/m0/s1
InChIKeyNVFSWAGBJQMKBY-HNNXBMFYSA-N
XLogP1.69
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122291104
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122328699
1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122308134
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122290861
(3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122289615
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 122325404
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122314700
1-(4-fluorophenyl)-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122326857
2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919507
(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
CID 122288849
1-(4-methylphenyl)-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122326458
1-(4-fluorophenyl)-N-heptyl-5-oxopyrrolidine-3-carboxamide
CID 17310603

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 122290847) is (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is Cc1nccn1-c1cc(NCCNC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ncn1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NVFSWAGBJQMKBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-14-23-8-9-28(14)19-11-18(26-13-27-19)24-6-7-25-21(31)15-10-20(30)29(12-15)17-4-2-16(22)3-5-17/h2-5,8-9,11,13,15H,6-7,10,12H2,1H3,(H,25,31)(H,24,26,27)/t15-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122290847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).