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

C23H16F4N2O6 — CID 90038730

IUPAC4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid
SMILESO=C(N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C23H16F4N2O6/c24-15-11-13(4-6-17(15)35-23(25,26)27)22(7-9-34-18-2-1-8-28-19(18)22)29-20(31)12-3-5-14(21(32)33)16(30)10-12/h1-6,8,10-11,30H,7,9H2,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyDHZTZCGIKDTEPL-QFIPXVFZSA-N
MW492.38 g/mol
LogP3.98
Rot. Bonds5

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

4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid (PubChem CID 90038730) has the molecular formula C23H16F4N2O6 and a molecular weight of 492.38 g/mol. Its IUPAC name is 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid
PubChem CID90038730
Molecular FormulaC23H16F4N2O6
Molecular Weight492.38 g/mol
Exact Mass492.09
IUPAC Name4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid
SMILESO=C(N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C23H16F4N2O6/c24-15-11-13(4-6-17(15)35-23(25,26)27)22(7-9-34-18-2-1-8-28-19(18)22)29-20(31)12-3-5-14(21(32)33)16(30)10-12/h1-6,8,10-11,30H,7,9H2,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyDHZTZCGIKDTEPL-QFIPXVFZSA-N
XLogP3.98
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid
CID 90039865
4-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-propan-2-ylbenzoic acid
CID 90040625
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid
CID 90039294
methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate
CID 90039427
5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid
CID 90039489
4-ethyl-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide
CID 123628649
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1,2-thiazole-4-carboxamide
CID 90039476
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]azetidine-1-carboxamide
CID 90039488
1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea
CID 90039885
methyl 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate
CID 123688198
methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate
CID 90039518
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide
CID 90038639

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid (CID 90038730) is 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid is O=C(N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid?
The InChIKey is DHZTZCGIKDTEPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H16F4N2O6/c24-15-11-13(4-6-17(15)35-23(25,26)27)22(7-9-34-18-2-1-8-28-19(18)22)29-20(31)12-3-5-14(21(32)33)16(30)10-12/h1-6,8,10-11,30H,7,9H2,(H,29,31)(H,32,33)/t22-/m0/s1.
What are the key properties of 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid?
4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid has a molecular weight of 492.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 90038730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).