[(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate

C28H33F2N3O6 — CID 157023317

IUPAC[(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate
SMILESCCN(C)C(=O)c1ccc(C(=O)OC[C@H]2C[C@@H](c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(C)=O)nc1
InChIInChI=1S/C28H33F2N3O6/c1-4-32(3)26(35)20-7-9-23(31-13-20)27(36)38-16-22-11-21(14-33(22)17(2)34)19-8-10-24(39-28(29)30)25(12-19)37-15-18-5-6-18/h7-10,12-13,18,21-22,28H,4-6,11,14-16H2,1-3H3/t21-,22-/m1/s1
InChIKeyCDQUUKUXZFFNKO-FGZHOGPDSA-N
MW545.58 g/mol
LogP4.13
Rot. Bonds11

About [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate

[(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate (PubChem CID 157023317) has the molecular formula C28H33F2N3O6 and a molecular weight of 545.58 g/mol. Its IUPAC name is [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate
PubChem CID157023317
Molecular FormulaC28H33F2N3O6
Molecular Weight545.58 g/mol
Exact Mass545.23
IUPAC Name[(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate
SMILESCCN(C)C(=O)c1ccc(C(=O)OC[C@H]2C[C@@H](c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(C)=O)nc1
InChIInChI=1S/C28H33F2N3O6/c1-4-32(3)26(35)20-7-9-23(31-13-20)27(36)38-16-22-11-21(14-33(22)17(2)34)19-8-10-24(39-28(29)30)25(12-19)37-15-18-5-6-18/h7-10,12-13,18,21-22,28H,4-6,11,14-16H2,1-3H3/t21-,22-/m1/s1
InChIKeyCDQUUKUXZFFNKO-FGZHOGPDSA-N
XLogP4.13
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate?
The IUPAC name of [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate (CID 157023317) is [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate is CCN(C)C(=O)c1ccc(C(=O)OC[C@H]2C[C@@H](c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(C)=O)nc1.
What is the InChIKey of [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate?
The InChIKey is CDQUUKUXZFFNKO-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H33F2N3O6/c1-4-32(3)26(35)20-7-9-23(31-13-20)27(36)38-16-22-11-21(14-33(22)17(2)34)19-8-10-24(39-28(29)30)25(12-19)37-15-18-5-6-18/h7-10,12-13,18,21-22,28H,4-6,11,14-16H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate?
[(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 157023317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).