4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide

C24H22F4N4O4 — CID 169319398

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCCn1ccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)n1
InChIInChI=1S/C24H22F4N4O4/c1-3-31-9-8-19(30-31)32-12-16(20-17(25)10-15(35-2)11-18(20)26)21(23(32)34)29-22(33)13-4-6-14(7-5-13)36-24(27)28/h4-11,16,21,24H,3,12H2,1-2H3,(H,29,33)/t16-,21-/m0/s1
InChIKeyPSKHGPZPODYGGL-KKSFZXQISA-N
MW506.46 g/mol
LogP3.72
Rot. Bonds8

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319398) has the molecular formula C24H22F4N4O4 and a molecular weight of 506.46 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319398
Molecular FormulaC24H22F4N4O4
Molecular Weight506.46 g/mol
Exact Mass506.16
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCCn1ccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)n1
InChIInChI=1S/C24H22F4N4O4/c1-3-31-9-8-19(30-31)32-12-16(20-17(25)10-15(35-2)11-18(20)26)21(23(32)34)29-22(33)13-4-6-14(7-5-13)36-24(27)28/h4-11,16,21,24H,3,12H2,1-2H3,(H,29,33)/t16-,21-/m0/s1
InChIKeyPSKHGPZPODYGGL-KKSFZXQISA-N
XLogP3.72
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319398) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide is CCn1ccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)n1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is PSKHGPZPODYGGL-KKSFZXQISA-N. The full InChI is InChI=1S/C24H22F4N4O4/c1-3-31-9-8-19(30-31)32-12-16(20-17(25)10-15(35-2)11-18(20)26)21(23(32)34)29-22(33)13-4-6-14(7-5-13)36-24(27)28/h4-11,16,21,24H,3,12H2,1-2H3,(H,29,33)/t16-,21-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 506.46 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).