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

C31H30F2N6O5 — CID 178002727

IUPAC(2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC[C@@H](n2c(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)nc3ccccc32)C(C)C1
InChIInChI=1S/C31H30F2N6O5/c1-16-14-37(17(2)40)12-11-21(16)39-22-9-5-4-8-20(22)34-31(39)43-18-13-23(30(41)42)38(15-18)29-26-25(35-28(36-29)27(32)33)19-7-3-6-10-24(19)44-26/h3-10,16,18,21,23,27H,11-15H2,1-2H3,(H,41,42)/t16?,18-,21+,23-/m0/s1
InChIKeyVTFMKPWDIUEYGW-VJAIULEHSA-N
MW604.61 g/mol
LogP5.20
Rot. Bonds6

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

(2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 178002727) has the molecular formula C31H30F2N6O5 and a molecular weight of 604.61 g/mol. Its IUPAC name is (2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID178002727
Molecular FormulaC31H30F2N6O5
Molecular Weight604.61 g/mol
Exact Mass604.22
IUPAC Name(2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC[C@@H](n2c(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)nc3ccccc32)C(C)C1
InChIInChI=1S/C31H30F2N6O5/c1-16-14-37(17(2)40)12-11-21(16)39-22-9-5-4-8-20(22)34-31(39)43-18-13-23(30(41)42)38(15-18)29-26-25(35-28(36-29)27(32)33)19-7-3-6-10-24(19)44-26/h3-10,16,18,21,23,27H,11-15H2,1-2H3,(H,41,42)/t16?,18-,21+,23-/m0/s1
InChIKeyVTFMKPWDIUEYGW-VJAIULEHSA-N
XLogP5.20
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 178002727) is (2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]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-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CC(=O)N1CC[C@@H](n2c(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)nc3ccccc32)C(C)C1.
What is the InChIKey of (2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is VTFMKPWDIUEYGW-VJAIULEHSA-N. The full InChI is InChI=1S/C31H30F2N6O5/c1-16-14-37(17(2)40)12-11-21(16)39-22-9-5-4-8-20(22)34-31(39)43-18-13-23(30(41)42)38(15-18)29-26-25(35-28(36-29)27(32)33)19-7-3-6-10-24(19)44-26/h3-10,16,18,21,23,27H,11-15H2,1-2H3,(H,41,42)/t16?,18-,21+,23-/m0/s1.
What are the key properties of (2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 604.61 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[1-[(4R)-1-acetyl-3-methylpiperidin-4-yl]benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178002727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).