[5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate

C19H22Cl2F2N4O6 — CID 72656840

IUPAC[5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate
SMILESCC(=O)OCOC(=O)NC(CCCNC(=O)c1cnc(Cl)c(Cl)c1)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H22Cl2F2N4O6/c1-11(28)32-10-33-18(31)26-14(17(30)27-6-4-19(22,23)9-27)3-2-5-24-16(29)12-7-13(20)15(21)25-8-12/h7-8,14H,2-6,9-10H2,1H3,(H,24,29)(H,26,31)
InChIKeyIRDOXMIIQGBQGJ-UHFFFAOYSA-N
MW511.31 g/mol
LogP2.38
Rot. Bonds9

About [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate

[5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate (PubChem CID 72656840) has the molecular formula C19H22Cl2F2N4O6 and a molecular weight of 511.31 g/mol. Its IUPAC name is [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate.

Molecular Properties

Compound Name[5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate
PubChem CID72656840
Molecular FormulaC19H22Cl2F2N4O6
Molecular Weight511.31 g/mol
Exact Mass510.09
IUPAC Name[5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate
SMILESCC(=O)OCOC(=O)NC(CCCNC(=O)c1cnc(Cl)c(Cl)c1)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H22Cl2F2N4O6/c1-11(28)32-10-33-18(31)26-14(17(30)27-6-4-19(22,23)9-27)3-2-5-24-16(29)12-7-13(20)15(21)25-8-12/h7-8,14H,2-6,9-10H2,1H3,(H,24,29)(H,26,31)
InChIKeyIRDOXMIIQGBQGJ-UHFFFAOYSA-N
XLogP2.38
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate?
The IUPAC name of [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate (CID 72656840) is [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate.
What is the SMILES notation for [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate?
The canonical SMILES for [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate is CC(=O)OCOC(=O)NC(CCCNC(=O)c1cnc(Cl)c(Cl)c1)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate?
The InChIKey is IRDOXMIIQGBQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2F2N4O6/c1-11(28)32-10-33-18(31)26-14(17(30)27-6-4-19(22,23)9-27)3-2-5-24-16(29)12-7-13(20)15(21)25-8-12/h7-8,14H,2-6,9-10H2,1H3,(H,24,29)(H,26,31).
What are the key properties of [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate?
[5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate has a molecular weight of 511.31 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate is sourced from PubChem (CID 72656840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).