2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide

C27H24F3N5O4 — CID 138687242

IUPAC2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1cc(C2C(NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(=O)n(C)c3)c2)ccc1F
InChIInChI=1S/C27H24F3N5O4/c1-27(29,30)26(38)32-20-12-24(37)34(25(20)15-4-7-19(28)22(11-15)39-3)17-5-8-21-16(10-17)13-31-35(21)18-6-9-23(36)33(2)14-18/h4-11,13-14,20,25H,12H2,1-3H3,(H,32,38)
InChIKeyLEDGCBVULGYNJK-UHFFFAOYSA-N
MW539.51 g/mol
LogP3.49
Rot. Bonds6

About 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide

2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 138687242) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
PubChem CID138687242
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1cc(C2C(NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(=O)n(C)c3)c2)ccc1F
InChIInChI=1S/C27H24F3N5O4/c1-27(29,30)26(38)32-20-12-24(37)34(25(20)15-4-7-19(28)22(11-15)39-3)17-5-8-21-16(10-17)13-31-35(21)18-6-9-23(36)33(2)14-18/h4-11,13-14,20,25H,12H2,1-3H3,(H,32,38)
InChIKeyLEDGCBVULGYNJK-UHFFFAOYSA-N
XLogP3.49
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide (CID 138687242) is 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide is COc1cc(C2C(NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(=O)n(C)c3)c2)ccc1F.
What is the InChIKey of 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is LEDGCBVULGYNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-27(29,30)26(38)32-20-12-24(37)34(25(20)15-4-7-19(28)22(11-15)39-3)17-5-8-21-16(10-17)13-31-35(21)18-6-9-23(36)33(2)14-18/h4-11,13-14,20,25H,12H2,1-3H3,(H,32,38).
What are the key properties of 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 539.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 138687242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).