(2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C28H23ClF3N5O6 — CID 166124908

IUPAC(2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2[C@@]2(F)CCN3C(=O)OC[C@H]3C2)CN1c1nc(C(F)F)nc2c1oc1ccccc12
InChIInChI=1S/C28H23ClF3N5O6/c29-13-7-17(28(32)5-6-36-14(9-28)12-41-27(36)40)25(33-10-13)42-15-8-18(26(38)39)37(11-15)24-21-20(34-23(35-24)22(30)31)16-3-1-2-4-19(16)43-21/h1-4,7,10,14-15,18,22H,5-6,8-9,11-12H2,(H,38,39)/t14-,15+,18+,28-/m1/s1
InChIKeyOXUUIQVCHYQJMI-OYKBJBHDSA-N
MW617.97 g/mol
LogP5.25
Rot. Bonds6

About (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124908) has the molecular formula C28H23ClF3N5O6 and a molecular weight of 617.97 g/mol. Its IUPAC name is (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124908
Molecular FormulaC28H23ClF3N5O6
Molecular Weight617.97 g/mol
Exact Mass617.13
IUPAC Name(2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2[C@@]2(F)CCN3C(=O)OC[C@H]3C2)CN1c1nc(C(F)F)nc2c1oc1ccccc12
InChIInChI=1S/C28H23ClF3N5O6/c29-13-7-17(28(32)5-6-36-14(9-28)12-41-27(36)40)25(33-10-13)42-15-8-18(26(38)39)37(11-15)24-21-20(34-23(35-24)22(30)31)16-3-1-2-4-19(16)43-21/h1-4,7,10,14-15,18,22H,5-6,8-9,11-12H2,(H,38,39)/t14-,15+,18+,28-/m1/s1
InChIKeyOXUUIQVCHYQJMI-OYKBJBHDSA-N
XLogP5.25
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.97
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124908) is (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2[C@@]2(F)CCN3C(=O)OC[C@H]3C2)CN1c1nc(C(F)F)nc2c1oc1ccccc12.
What is the InChIKey of (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is OXUUIQVCHYQJMI-OYKBJBHDSA-N. The full InChI is InChI=1S/C28H23ClF3N5O6/c29-13-7-17(28(32)5-6-36-14(9-28)12-41-27(36)40)25(33-10-13)42-15-8-18(26(38)39)37(11-15)24-21-20(34-23(35-24)22(30)31)16-3-1-2-4-19(16)43-21/h1-4,7,10,14-15,18,22H,5-6,8-9,11-12H2,(H,38,39)/t14-,15+,18+,28-/m1/s1.
What are the key properties of (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 617.97 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[3-[(7R,8aR)-7-fluoro-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).