4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide

C28H25ClF3N5O5 — CID 135205511

IUPAC4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide
SMILESCOCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(C(F)F)c2)cc1=O
InChIInChI=1S/C28H25ClF3N5O5/c1-41-8-7-23(28(40)35-16-4-5-17(27(33)39)20(30)10-16)37-13-24(42-2)19(11-25(37)38)18-9-15(29)3-6-22(18)36-12-21(26(31)32)34-14-36/h3-6,9-14,23,26H,7-8H2,1-2H3,(H2,33,39)(H,35,40)
InChIKeyLOOFPSIULDNXTC-UHFFFAOYSA-N
MW603.99 g/mol
LogP4.75
Rot. Bonds11

About 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide

4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide (PubChem CID 135205511) has the molecular formula C28H25ClF3N5O5 and a molecular weight of 603.99 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide
PubChem CID135205511
Molecular FormulaC28H25ClF3N5O5
Molecular Weight603.99 g/mol
Exact Mass603.15
IUPAC Name4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide
SMILESCOCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(C(F)F)c2)cc1=O
InChIInChI=1S/C28H25ClF3N5O5/c1-41-8-7-23(28(40)35-16-4-5-17(27(33)39)20(30)10-16)37-13-24(42-2)19(11-25(37)38)18-9-15(29)3-6-22(18)36-12-21(26(31)32)34-14-36/h3-6,9-14,23,26H,7-8H2,1-2H3,(H2,33,39)(H,35,40)
InChIKeyLOOFPSIULDNXTC-UHFFFAOYSA-N
XLogP4.75
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.99
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide (CID 135205511) is 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide is COCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(C(F)F)c2)cc1=O.
What is the InChIKey of 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide?
The InChIKey is LOOFPSIULDNXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N5O5/c1-41-8-7-23(28(40)35-16-4-5-17(27(33)39)20(30)10-16)37-13-24(42-2)19(11-25(37)38)18-9-15(29)3-6-22(18)36-12-21(26(31)32)34-14-36/h3-6,9-14,23,26H,7-8H2,1-2H3,(H2,33,39)(H,35,40).
What are the key properties of 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide?
4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide has a molecular weight of 603.99 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[5-chloro-2-[4-(difluoromethyl)imidazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 135205511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).