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

C30H29F4N3O6 — CID 169491228

IUPACN-[(3S,4R)-1-[1-(2-cyclopropyl-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(CC(O)C4CC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C30H29F4N3O6/c1-15-9-10-36(14-23(38)16-3-4-16)29(41)26(15)37-13-20(24-21(31)11-19(42-2)12-22(24)32)25(28(37)40)35-27(39)17-5-7-18(8-6-17)43-30(33)34/h5-12,16,20,23,25,30,38H,3-4,13-14H2,1-2H3,(H,35,39)/t20-,23?,25-/m0/s1
InChIKeyNOASPKBVISKSRR-XTBBCBASSA-N
MW603.57 g/mol
LogP3.74
Rot. Bonds10

About N-[(3S,4R)-1-[1-(2-cyclopropyl-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-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (PubChem CID 169491228) has the molecular formula C30H29F4N3O6 and a molecular weight of 603.57 g/mol. Its IUPAC name is N-[(3S,4R)-1-[1-(2-cyclopropyl-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-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
PubChem CID169491228
Molecular FormulaC30H29F4N3O6
Molecular Weight603.57 g/mol
Exact Mass603.20
IUPAC NameN-[(3S,4R)-1-[1-(2-cyclopropyl-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(CC(O)C4CC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C30H29F4N3O6/c1-15-9-10-36(14-23(38)16-3-4-16)29(41)26(15)37-13-20(24-21(31)11-19(42-2)12-22(24)32)25(28(37)40)35-27(39)17-5-7-18(8-6-17)43-30(33)34/h5-12,16,20,23,25,30,38H,3-4,13-14H2,1-2H3,(H,35,39)/t20-,23?,25-/m0/s1
InChIKeyNOASPKBVISKSRR-XTBBCBASSA-N
XLogP3.74
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.57
LogP ≤ 53.74
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-(2-cyclopropyl-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-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (CID 169491228) is N-[(3S,4R)-1-[1-(2-cyclopropyl-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-(2-cyclopropyl-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-(2-cyclopropyl-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(CC(O)C4CC4)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-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The InChIKey is NOASPKBVISKSRR-XTBBCBASSA-N. The full InChI is InChI=1S/C30H29F4N3O6/c1-15-9-10-36(14-23(38)16-3-4-16)29(41)26(15)37-13-20(24-21(31)11-19(42-2)12-22(24)32)25(28(37)40)35-27(39)17-5-7-18(8-6-17)43-30(33)34/h5-12,16,20,23,25,30,38H,3-4,13-14H2,1-2H3,(H,35,39)/t20-,23?,25-/m0/s1.
What are the key properties of N-[(3S,4R)-1-[1-(2-cyclopropyl-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-(2-cyclopropyl-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 603.57 g/mol, XLogP of 3.74, 10 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-(2-cyclopropyl-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 169491228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).