(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide

C22H22FN7O2 — CID 122288849

IUPAC(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCNc1ccc(Nc2ccccn2)nn1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN7O2/c23-16-4-6-17(7-5-16)30-14-15(13-21(30)31)22(32)26-12-11-25-19-8-9-20(29-28-19)27-18-3-1-2-10-24-18/h1-10,15H,11-14H2,(H,25,28)(H,26,32)(H,24,27,29)/t15-/m0/s1
InChIKeySGPQKVIMEGZRNQ-HNNXBMFYSA-N
MW435.46 g/mol
LogP2.34
Rot. Bonds8

About (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide

(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide (PubChem CID 122288849) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
PubChem CID122288849
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCNc1ccc(Nc2ccccn2)nn1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN7O2/c23-16-4-6-17(7-5-16)30-14-15(13-21(30)31)22(32)26-12-11-25-19-8-9-20(29-28-19)27-18-3-1-2-10-24-18/h1-10,15H,11-14H2,(H,25,28)(H,26,32)(H,24,27,29)/t15-/m0/s1
InChIKeySGPQKVIMEGZRNQ-HNNXBMFYSA-N
XLogP2.34
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122326857
(3R)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7228556
(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122290847
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 122325404
1-(4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 6458569
1-(4-methoxyphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122307415
(3R)-1-(4-fluorophenyl)-N-[2-(methanesulfonamido)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 39040356
(3S)-1-(4-fluorophenyl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 93017466
1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122307370
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-heptyl-5-oxopyrrolidine-3-carboxamide
CID 17310603
N-[2-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-1-methylindole-3-carboxamide
CID 39312085

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide (CID 122288849) is (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide is O=C(NCCNc1ccc(Nc2ccccn2)nn1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is SGPQKVIMEGZRNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c23-16-4-6-17(7-5-16)30-14-15(13-21(30)31)22(32)26-12-11-25-19-8-9-20(29-28-19)27-18-3-1-2-10-24-18/h1-10,15H,11-14H2,(H,25,28)(H,26,32)(H,24,27,29)/t15-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122288849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).