tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate

C42H45F3N4O7 — CID 122623261

IUPACtert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3cnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c(-c4ccc(F)c(F)c4)c3)cc2-c2ccc(F)cc2)C1
InChIInChI=1S/C42H45F3N4O7/c1-41(2,3)55-39(51)48-17-15-30(23-48)53-36-14-12-29(21-32(36)25-7-10-28(43)11-8-25)47-37(50)27-19-33(26-9-13-34(44)35(45)20-26)38(46-22-27)54-31-16-18-49(24-31)40(52)56-42(4,5)6/h7-14,19-22,30-31H,15-18,23-24H2,1-6H3,(H,47,50)/t30-,31-/m0/s1
InChIKeyFZDOJDRCSHSKFT-CONSDPRKSA-N
MW774.84 g/mol
LogP8.86
Rot. Bonds8

About tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 122623261) has the molecular formula C42H45F3N4O7 and a molecular weight of 774.84 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID122623261
Molecular FormulaC42H45F3N4O7
Molecular Weight774.84 g/mol
Exact Mass774.32
IUPAC Nametert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3cnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c(-c4ccc(F)c(F)c4)c3)cc2-c2ccc(F)cc2)C1
InChIInChI=1S/C42H45F3N4O7/c1-41(2,3)55-39(51)48-17-15-30(23-48)53-36-14-12-29(21-32(36)25-7-10-28(43)11-8-25)47-37(50)27-19-33(26-9-13-34(44)35(45)20-26)38(46-22-27)54-31-16-18-49(24-31)40(52)56-42(4,5)6/h7-14,19-22,30-31H,15-18,23-24H2,1-6H3,(H,47,50)/t30-,31-/m0/s1
InChIKeyFZDOJDRCSHSKFT-CONSDPRKSA-N
XLogP8.86
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate (CID 122623261) is tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3cnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c(-c4ccc(F)c(F)c4)c3)cc2-c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is FZDOJDRCSHSKFT-CONSDPRKSA-N. The full InChI is InChI=1S/C42H45F3N4O7/c1-41(2,3)55-39(51)48-17-15-30(23-48)53-36-14-12-29(21-32(36)25-7-10-28(43)11-8-25)47-37(50)27-19-33(26-9-13-34(44)35(45)20-26)38(46-22-27)54-31-16-18-49(24-31)40(52)56-42(4,5)6/h7-14,19-22,30-31H,15-18,23-24H2,1-6H3,(H,47,50)/t30-,31-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 774.84 g/mol, XLogP of 8.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[[5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carbonyl]amino]-2-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122623261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).