(2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C35H32F4N6O6 — CID 166124996

IUPAC(2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(-c2cnc(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)c([C@@]3(F)CCN(C(C)=O)C[C@@H]3C)c2)c(F)cn1
InChIInChI=1S/C35H32F4N6O6/c1-17-15-44(18(2)46)9-8-35(17,39)23-10-19(22-12-27(49-3)40-14-24(22)36)13-41-33(23)50-20-11-25(34(47)48)45(16-20)32-29-28(42-31(43-32)30(37)38)21-6-4-5-7-26(21)51-29/h4-7,10,12-14,17,20,25,30H,8-9,11,15-16H2,1-3H3,(H,47,48)/t17-,20-,25-,35+/m0/s1
InChIKeyHQXIDDDOICQENU-DMUALYBPSA-N
MW708.67 g/mol
LogP6.08
Rot. Bonds8

About (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124996) has the molecular formula C35H32F4N6O6 and a molecular weight of 708.67 g/mol. Its IUPAC name is (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-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-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124996
Molecular FormulaC35H32F4N6O6
Molecular Weight708.67 g/mol
Exact Mass708.23
IUPAC Name(2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(-c2cnc(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)c([C@@]3(F)CCN(C(C)=O)C[C@@H]3C)c2)c(F)cn1
InChIInChI=1S/C35H32F4N6O6/c1-17-15-44(18(2)46)9-8-35(17,39)23-10-19(22-12-27(49-3)40-14-24(22)36)13-41-33(23)50-20-11-25(34(47)48)45(16-20)32-29-28(42-31(43-32)30(37)38)21-6-4-5-7-26(21)51-29/h4-7,10,12-14,17,20,25,30H,8-9,11,15-16H2,1-3H3,(H,47,48)/t17-,20-,25-,35+/m0/s1
InChIKeyHQXIDDDOICQENU-DMUALYBPSA-N
XLogP6.08
TPSA144.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-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-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-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-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124996) is (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-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-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-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-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is COc1cc(-c2cnc(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)c([C@@]3(F)CCN(C(C)=O)C[C@@H]3C)c2)c(F)cn1.
What is the InChIKey of (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is HQXIDDDOICQENU-DMUALYBPSA-N. The full InChI is InChI=1S/C35H32F4N6O6/c1-17-15-44(18(2)46)9-8-35(17,39)23-10-19(22-12-27(49-3)40-14-24(22)36)13-41-33(23)50-20-11-25(34(47)48)45(16-20)32-29-28(42-31(43-32)30(37)38)21-6-4-5-7-26(21)51-29/h4-7,10,12-14,17,20,25,30H,8-9,11,15-16H2,1-3H3,(H,47,48)/t17-,20-,25-,35+/m0/s1.
What are the key properties of (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 708.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).