5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid

C21H15F4N3O5 — CID 90039489

IUPAC5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)c1
InChIInChI=1S/C21H15F4N3O5/c22-13-9-12(3-4-15(13)33-21(23,24)25)20(5-7-32-16-2-1-6-26-17(16)20)28-18(29)14-8-11(10-27-14)19(30)31/h1-4,6,8-10,27H,5,7H2,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyQEWUGDGBCPQRSC-FQEVSTJZSA-N
MW465.36 g/mol
LogP3.60
Rot. Bonds5

About 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid

5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 90039489) has the molecular formula C21H15F4N3O5 and a molecular weight of 465.36 g/mol. Its IUPAC name is 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid
PubChem CID90039489
Molecular FormulaC21H15F4N3O5
Molecular Weight465.36 g/mol
Exact Mass465.09
IUPAC Name5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)c1
InChIInChI=1S/C21H15F4N3O5/c22-13-9-12(3-4-15(13)33-21(23,24)25)20(5-7-32-16-2-1-6-26-17(16)20)28-18(29)14-8-11(10-27-14)19(30)31/h1-4,6,8-10,27H,5,7H2,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyQEWUGDGBCPQRSC-FQEVSTJZSA-N
XLogP3.60
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 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) is 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic 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]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid is O=C(O)c1c[nH]c(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)c1.
What is the InChIKey of 5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is QEWUGDGBCPQRSC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F4N3O5/c22-13-9-12(3-4-15(13)33-21(23,24)25)20(5-7-32-16-2-1-6-26-17(16)20)28-18(29)14-8-11(10-27-14)19(30)31/h1-4,6,8-10,27H,5,7H2,(H,28,29)(H,30,31)/t20-/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]-1H-pyrrole-3-carboxylic acid?
5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 465.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 90039489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).