2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

C41H44F3N5O7 — CID 122623396

IUPAC2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncc(C(=O)Nc3cnc(OC4CCN(C(=O)O)C4C(C)(C)C)c(-c4ccc(F)cc4)c3)cc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C41H44F3N5O7/c1-40(2,3)34-33(14-16-49(34)38(51)52)55-37-30(23-7-10-26(42)11-8-23)19-27(21-46-37)47-35(50)25-17-29(24-9-12-31(43)32(44)18-24)36(45-20-25)54-28-13-15-48(22-28)39(53)56-41(4,5)6/h7-12,17-21,28,33-34H,13-16,22H2,1-6H3,(H,47,50)(H,51,52)
InChIKeyHKUAKCRWBJERFV-UHFFFAOYSA-N
MW775.83 g/mol
LogP8.41
Rot. Bonds8

About 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (PubChem CID 122623396) has the molecular formula C41H44F3N5O7 and a molecular weight of 775.83 g/mol. Its IUPAC name is 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
PubChem CID122623396
Molecular FormulaC41H44F3N5O7
Molecular Weight775.83 g/mol
Exact Mass775.32
IUPAC Name2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncc(C(=O)Nc3cnc(OC4CCN(C(=O)O)C4C(C)(C)C)c(-c4ccc(F)cc4)c3)cc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C41H44F3N5O7/c1-40(2,3)34-33(14-16-49(34)38(51)52)55-37-30(23-7-10-26(42)11-8-23)19-27(21-46-37)47-35(50)25-17-29(24-9-12-31(43)32(44)18-24)36(45-20-25)54-28-13-15-48(22-28)39(53)56-41(4,5)6/h7-12,17-21,28,33-34H,13-16,22H2,1-6H3,(H,47,50)(H,51,52)
InChIKeyHKUAKCRWBJERFV-UHFFFAOYSA-N
XLogP8.41
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.83
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (CID 122623396) is 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Oc2ncc(C(=O)Nc3cnc(OC4CCN(C(=O)O)C4C(C)(C)C)c(-c4ccc(F)cc4)c3)cc2-c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The InChIKey is HKUAKCRWBJERFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N5O7/c1-40(2,3)34-33(14-16-49(34)38(51)52)55-37-30(23-7-10-26(42)11-8-23)19-27(21-46-37)47-35(50)25-17-29(24-9-12-31(43)32(44)18-24)36(45-20-25)54-28-13-15-48(22-28)39(53)56-41(4,5)6/h7-12,17-21,28,33-34H,13-16,22H2,1-6H3,(H,47,50)(H,51,52).
What are the key properties of 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 775.83 g/mol, XLogP of 8.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[5-[[5-(3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-3-(4-fluorophenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122623396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).