4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide

C22H17ClF2N4O3 — CID 169319330

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccnn3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H17ClF2N4O3/c1-32-14-9-16(24)19(17(25)10-14)15-11-29(18-3-2-8-26-28-18)22(31)20(15)27-21(30)12-4-6-13(23)7-5-12/h2-10,15,20H,11H2,1H3,(H,27,30)/t15-,20-/m0/s1
InChIKeyLNUCJLRDQSVIMC-YWZLYKJASA-N
MW458.85 g/mol
LogP3.35
Rot. Bonds5

About 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide (PubChem CID 169319330) has the molecular formula C22H17ClF2N4O3 and a molecular weight of 458.85 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide
PubChem CID169319330
Molecular FormulaC22H17ClF2N4O3
Molecular Weight458.85 g/mol
Exact Mass458.10
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccnn3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H17ClF2N4O3/c1-32-14-9-16(24)19(17(25)10-14)15-11-29(18-3-2-8-26-28-18)22(31)20(15)27-21(30)12-4-6-13(23)7-5-12/h2-10,15,20H,11H2,1H3,(H,27,30)/t15-,20-/m0/s1
InChIKeyLNUCJLRDQSVIMC-YWZLYKJASA-N
XLogP3.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide (CID 169319330) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccnn3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide?
The InChIKey is LNUCJLRDQSVIMC-YWZLYKJASA-N. The full InChI is InChI=1S/C22H17ClF2N4O3/c1-32-14-9-16(24)19(17(25)10-14)15-11-29(18-3-2-8-26-28-18)22(31)20(15)27-21(30)12-4-6-13(23)7-5-12/h2-10,15,20H,11H2,1H3,(H,27,30)/t15-,20-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide has a molecular weight of 458.85 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-pyridazin-3-ylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).