3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid

C26H26FN3O5 — CID 22050315

IUPAC3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(C)cc(OCc2ccc(F)cc2CNC(=O)NC2CC2)cc1=O
InChIInChI=1S/C26H26FN3O5/c1-15-3-4-17(25(32)33)11-23(15)30-16(2)9-22(12-24(30)31)35-14-18-5-6-20(27)10-19(18)13-28-26(34)29-21-7-8-21/h3-6,9-12,21H,7-8,13-14H2,1-2H3,(H,32,33)(H2,28,29,34)
InChIKeyRXOUUNWVHITAFT-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.83
Rot. Bonds8

About 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid

3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid (PubChem CID 22050315) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
PubChem CID22050315
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(C)cc(OCc2ccc(F)cc2CNC(=O)NC2CC2)cc1=O
InChIInChI=1S/C26H26FN3O5/c1-15-3-4-17(25(32)33)11-23(15)30-16(2)9-22(12-24(30)31)35-14-18-5-6-20(27)10-19(18)13-28-26(34)29-21-7-8-21/h3-6,9-12,21H,7-8,13-14H2,1-2H3,(H,32,33)(H2,28,29,34)
InChIKeyRXOUUNWVHITAFT-UHFFFAOYSA-N
XLogP3.83
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid (CID 22050315) is 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)cc(OCc2ccc(F)cc2CNC(=O)NC2CC2)cc1=O.
What is the InChIKey of 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid?
The InChIKey is RXOUUNWVHITAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-15-3-4-17(25(32)33)11-23(15)30-16(2)9-22(12-24(30)31)35-14-18-5-6-20(27)10-19(18)13-28-26(34)29-21-7-8-21/h3-6,9-12,21H,7-8,13-14H2,1-2H3,(H,32,33)(H2,28,29,34).
What are the key properties of 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid?
3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid has a molecular weight of 479.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(cyclopropylcarbamoylamino)methyl]-4-fluorophenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 22050315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).