(6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

C25H27F2N3O6 — CID 166820225

IUPAC(6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(N)=O)n1
InChIInChI=1S/C25H27F2N3O6/c1-14(31)30-11-17(9-20(30)24(33)35-13-18-3-2-4-19(29-18)23(28)32)16-7-8-21(36-25(26)27)22(10-16)34-12-15-5-6-15/h2-4,7-8,10,15,17,20,25H,5-6,9,11-13H2,1H3,(H2,28,32)/t17?,20-/m1/s1
InChIKeyZYOGKGNAYWQTHF-UUSAFJCLSA-N
MW503.50 g/mol
LogP3.02
Rot. Bonds10

About (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

(6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (PubChem CID 166820225) has the molecular formula C25H27F2N3O6 and a molecular weight of 503.50 g/mol. Its IUPAC name is (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
PubChem CID166820225
Molecular FormulaC25H27F2N3O6
Molecular Weight503.50 g/mol
Exact Mass503.19
IUPAC Name(6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(N)=O)n1
InChIInChI=1S/C25H27F2N3O6/c1-14(31)30-11-17(9-20(30)24(33)35-13-18-3-2-4-19(29-18)23(28)32)16-7-8-21(36-25(26)27)22(10-16)34-12-15-5-6-15/h2-4,7-8,10,15,17,20,25H,5-6,9,11-13H2,1H3,(H2,28,32)/t17?,20-/m1/s1
InChIKeyZYOGKGNAYWQTHF-UUSAFJCLSA-N
XLogP3.02
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (CID 166820225) is (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is CC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(N)=O)n1.
What is the InChIKey of (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is ZYOGKGNAYWQTHF-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H27F2N3O6/c1-14(31)30-11-17(9-20(30)24(33)35-13-18-3-2-4-19(29-18)23(28)32)16-7-8-21(36-25(26)27)22(10-16)34-12-15-5-6-15/h2-4,7-8,10,15,17,20,25H,5-6,9,11-13H2,1H3,(H2,28,32)/t17?,20-/m1/s1.
What are the key properties of (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
(6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 503.50 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamoyl-2-pyridinyl)methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166820225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).