5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid

C24H18F4N2O6 — CID 90039865

IUPAC5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1C(=O)O
InChIInChI=1S/C24H18F4N2O6/c1-34-17-6-4-13(11-15(17)22(32)33)21(31)30-23(8-10-35-19-3-2-9-29-20(19)23)14-5-7-18(16(25)12-14)36-24(26,27)28/h2-7,9,11-12H,8,10H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyNMYRCFLVRSEAAN-QHCPKHFHSA-N
MW506.41 g/mol
LogP4.28
Rot. Bonds6

About 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid

5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid (PubChem CID 90039865) has the molecular formula C24H18F4N2O6 and a molecular weight of 506.41 g/mol. Its IUPAC name is 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid
PubChem CID90039865
Molecular FormulaC24H18F4N2O6
Molecular Weight506.41 g/mol
Exact Mass506.11
IUPAC Name5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1C(=O)O
InChIInChI=1S/C24H18F4N2O6/c1-34-17-6-4-13(11-15(17)22(32)33)21(31)30-23(8-10-35-19-3-2-9-29-20(19)23)14-5-7-18(16(25)12-14)36-24(26,27)28/h2-7,9,11-12H,8,10H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyNMYRCFLVRSEAAN-QHCPKHFHSA-N
XLogP4.28
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid (CID 90039865) is 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid is COc1ccc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1C(=O)O.
What is the InChIKey of 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid?
The InChIKey is NMYRCFLVRSEAAN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H18F4N2O6/c1-34-17-6-4-13(11-15(17)22(32)33)21(31)30-23(8-10-35-19-3-2-9-29-20(19)23)14-5-7-18(16(25)12-14)36-24(26,27)28/h2-7,9,11-12H,8,10H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid?
5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid has a molecular weight of 506.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 90039865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).