(2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C30H27ClF2N6O5 — CID 178002683

IUPAC(2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCC(n2c(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)nc3cccc(Cl)c32)CC1
InChIInChI=1S/C30H27ClF2N6O5/c1-15(40)37-11-9-16(10-12-37)39-24-19(31)6-4-7-20(24)34-30(39)43-17-13-21(29(41)42)38(14-17)28-25-23(35-27(36-28)26(32)33)18-5-2-3-8-22(18)44-25/h2-8,16-17,21,26H,9-14H2,1H3,(H,41,42)/t17-,21-/m0/s1
InChIKeyPKGSLLFOBQDIDO-UWJYYQICSA-N
MW625.03 g/mol
LogP5.61
Rot. Bonds6

About (2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 178002683) has the molecular formula C30H27ClF2N6O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is (2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-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-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID178002683
Molecular FormulaC30H27ClF2N6O5
Molecular Weight625.03 g/mol
Exact Mass624.17
IUPAC Name(2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCC(n2c(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)nc3cccc(Cl)c32)CC1
InChIInChI=1S/C30H27ClF2N6O5/c1-15(40)37-11-9-16(10-12-37)39-24-19(31)6-4-7-20(24)34-30(39)43-17-13-21(29(41)42)38(14-17)28-25-23(35-27(36-28)26(32)33)18-5-2-3-8-22(18)44-25/h2-8,16-17,21,26H,9-14H2,1H3,(H,41,42)/t17-,21-/m0/s1
InChIKeyPKGSLLFOBQDIDO-UWJYYQICSA-N
XLogP5.61
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 55.61
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-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-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-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 178002683) is (2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-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-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-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-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CC(=O)N1CCC(n2c(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)nc3cccc(Cl)c32)CC1.
What is the InChIKey of (2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is PKGSLLFOBQDIDO-UWJYYQICSA-N. The full InChI is InChI=1S/C30H27ClF2N6O5/c1-15(40)37-11-9-16(10-12-37)39-24-19(31)6-4-7-20(24)34-30(39)43-17-13-21(29(41)42)38(14-17)28-25-23(35-27(36-28)26(32)33)18-5-2-3-8-22(18)44-25/h2-8,16-17,21,26H,9-14H2,1H3,(H,41,42)/t17-,21-/m0/s1.
What are the key properties of (2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[1-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 625.03 g/mol, XLogP of 5.61, 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-(1-acetylpiperidin-4-yl)-7-chlorobenzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178002683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).