N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide

C27H25F4N3O5 — CID 169319104

IUPACN-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
SMILESCOc1ccc([C@@H]2CN(c3c(C)ccn(CC(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C27H25F4N3O5/c1-15-11-12-33(14-21(28)29)26(37)23(15)34-13-20(16-3-7-18(38-2)8-4-16)22(25(34)36)32-24(35)17-5-9-19(10-6-17)39-27(30)31/h3-12,20-22,27H,13-14H2,1-2H3,(H,32,35)/t20-,22-/m0/s1
InChIKeyMPSVVEJKTPKBQQ-UNMCSNQZSA-N
MW547.51 g/mol
LogP3.96
Rot. Bonds9

About N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide

N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (PubChem CID 169319104) has the molecular formula C27H25F4N3O5 and a molecular weight of 547.51 g/mol. Its IUPAC name is N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
PubChem CID169319104
Molecular FormulaC27H25F4N3O5
Molecular Weight547.51 g/mol
Exact Mass547.17
IUPAC NameN-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
SMILESCOc1ccc([C@@H]2CN(c3c(C)ccn(CC(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C27H25F4N3O5/c1-15-11-12-33(14-21(28)29)26(37)23(15)34-13-20(16-3-7-18(38-2)8-4-16)22(25(34)36)32-24(35)17-5-9-19(10-6-17)39-27(30)31/h3-12,20-22,27H,13-14H2,1-2H3,(H,32,35)/t20-,22-/m0/s1
InChIKeyMPSVVEJKTPKBQQ-UNMCSNQZSA-N
XLogP3.96
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (CID 169319104) is N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is COc1ccc([C@@H]2CN(c3c(C)ccn(CC(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The InChIKey is MPSVVEJKTPKBQQ-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H25F4N3O5/c1-15-11-12-33(14-21(28)29)26(37)23(15)34-13-20(16-3-7-18(38-2)8-4-16)22(25(34)36)32-24(35)17-5-9-19(10-6-17)39-27(30)31/h3-12,20-22,27H,13-14H2,1-2H3,(H,32,35)/t20-,22-/m0/s1.
What are the key properties of N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide has a molecular weight of 547.51 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 169319104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).