2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid

C25H20F4N2O5 — CID 73055107

IUPAC2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid
SMILESCCc1cc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)ccc1C(=O)O
InChIInChI=1S/C25H20F4N2O5/c1-2-14-12-15(5-7-17(14)23(33)34)22(32)31-24(9-11-35-20-4-3-10-30-21(20)24)16-6-8-19(18(26)13-16)36-25(27,28)29/h3-8,10,12-13H,2,9,11H2,1H3,(H,31,32)(H,33,34)/t24-/m0/s1
InChIKeyCKLDLFPUHIPHMN-DEOSSOPVSA-N
MW504.44 g/mol
LogP4.84
Rot. Bonds6

About 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid

2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid (PubChem CID 73055107) has the molecular formula C25H20F4N2O5 and a molecular weight of 504.44 g/mol. Its IUPAC name is 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid
PubChem CID73055107
Molecular FormulaC25H20F4N2O5
Molecular Weight504.44 g/mol
Exact Mass504.13
IUPAC Name2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid
SMILESCCc1cc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)ccc1C(=O)O
InChIInChI=1S/C25H20F4N2O5/c1-2-14-12-15(5-7-17(14)23(33)34)22(32)31-24(9-11-35-20-4-3-10-30-21(20)24)16-6-8-19(18(26)13-16)36-25(27,28)29/h3-8,10,12-13H,2,9,11H2,1H3,(H,31,32)(H,33,34)/t24-/m0/s1
InChIKeyCKLDLFPUHIPHMN-DEOSSOPVSA-N
XLogP4.84
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid (CID 73055107) is 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid is CCc1cc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid?
The InChIKey is CKLDLFPUHIPHMN-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20F4N2O5/c1-2-14-12-15(5-7-17(14)23(33)34)22(32)31-24(9-11-35-20-4-3-10-30-21(20)24)16-6-8-19(18(26)13-16)36-25(27,28)29/h3-8,10,12-13H,2,9,11H2,1H3,(H,31,32)(H,33,34)/t24-/m0/s1.
What are the key properties of 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid?
2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid has a molecular weight of 504.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 73055107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).