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

C27H23F6N3O6 — CID 169318986

IUPACN-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(C(F)(F)CO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C27H23F6N3O6/c1-13-7-8-36(27(32,33)12-37)25(40)22(13)35-11-17(20-18(28)9-16(41-2)10-19(20)29)21(24(35)39)34-23(38)14-3-5-15(6-4-14)42-26(30)31/h3-10,17,21,26,37H,11-12H2,1-2H3,(H,34,38)/t17-,21-/m0/s1
InChIKeyKQNOZHCFRUSEHK-UWJYYQICSA-N
MW599.48 g/mol
LogP3.52
Rot. Bonds9

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

N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (PubChem CID 169318986) has the molecular formula C27H23F6N3O6 and a molecular weight of 599.48 g/mol. Its IUPAC name is N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
PubChem CID169318986
Molecular FormulaC27H23F6N3O6
Molecular Weight599.48 g/mol
Exact Mass599.15
IUPAC NameN-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(C(F)(F)CO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C27H23F6N3O6/c1-13-7-8-36(27(32,33)12-37)25(40)22(13)35-11-17(20-18(28)9-16(41-2)10-19(20)29)21(24(35)39)34-23(38)14-3-5-15(6-4-14)42-26(30)31/h3-10,17,21,26,37H,11-12H2,1-2H3,(H,34,38)/t17-,21-/m0/s1
InChIKeyKQNOZHCFRUSEHK-UWJYYQICSA-N
XLogP3.52
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (CID 169318986) is N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(C(F)(F)CO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The InChIKey is KQNOZHCFRUSEHK-UWJYYQICSA-N. The full InChI is InChI=1S/C27H23F6N3O6/c1-13-7-8-36(27(32,33)12-37)25(40)22(13)35-11-17(20-18(28)9-16(41-2)10-19(20)29)21(24(35)39)34-23(38)14-3-5-15(6-4-14)42-26(30)31/h3-10,17,21,26,37H,11-12H2,1-2H3,(H,34,38)/t17-,21-/m0/s1.
What are the key properties of N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide has a molecular weight of 599.48 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 169318986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).