[(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid

C36H42F6N4O6 — CID 144589412

IUPAC[(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid
SMILESCc1ccc([C@H](CC(=O)Nc2cncc(F)c2CC[C@@H]2CN(C(C)(C)C)[C@H](COC(=O)NCC(F)(F)F)CO2)c2cc(F)cc(F)c2)cc1.O=CO
InChIInChI=1S/C35H40F6N4O4.CH2O2/c1-21-5-7-22(8-6-21)29(23-11-24(36)13-25(37)12-23)14-32(46)44-31-16-42-15-30(38)28(31)10-9-27-17-45(34(2,3)4)26(18-48-27)19-49-33(47)43-20-35(39,40)41;2-1-3/h5-8,11-13,15-16,26-27,29H,9-10,14,17-20H2,1-4H3,(H,43,47)(H,44,46);1H,(H,2,3)/t26-,27+,29-;/m0./s1
InChIKeyISFPXKGJSAKJTA-VEDNVYFVSA-N
MW740.74 g/mol
LogP6.76
Rot. Bonds11

About [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid

[(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid (PubChem CID 144589412) has the molecular formula C36H42F6N4O6 and a molecular weight of 740.74 g/mol. Its IUPAC name is [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid.

Molecular Properties

Compound Name[(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid
PubChem CID144589412
Molecular FormulaC36H42F6N4O6
Molecular Weight740.74 g/mol
Exact Mass740.30
IUPAC Name[(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid
SMILESCc1ccc([C@H](CC(=O)Nc2cncc(F)c2CC[C@@H]2CN(C(C)(C)C)[C@H](COC(=O)NCC(F)(F)F)CO2)c2cc(F)cc(F)c2)cc1.O=CO
InChIInChI=1S/C35H40F6N4O4.CH2O2/c1-21-5-7-22(8-6-21)29(23-11-24(36)13-25(37)12-23)14-32(46)44-31-16-42-15-30(38)28(31)10-9-27-17-45(34(2,3)4)26(18-48-27)19-49-33(47)43-20-35(39,40)41;2-1-3/h5-8,11-13,15-16,26-27,29H,9-10,14,17-20H2,1-4H3,(H,43,47)(H,44,46);1H,(H,2,3)/t26-,27+,29-;/m0./s1
InChIKeyISFPXKGJSAKJTA-VEDNVYFVSA-N
XLogP6.76
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.74
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid?
The IUPAC name of [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid (CID 144589412) is [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid.
What is the SMILES notation for [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid?
The canonical SMILES for [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid is Cc1ccc([C@H](CC(=O)Nc2cncc(F)c2CC[C@@H]2CN(C(C)(C)C)[C@H](COC(=O)NCC(F)(F)F)CO2)c2cc(F)cc(F)c2)cc1.O=CO.
What is the InChIKey of [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid?
The InChIKey is ISFPXKGJSAKJTA-VEDNVYFVSA-N. The full InChI is InChI=1S/C35H40F6N4O4.CH2O2/c1-21-5-7-22(8-6-21)29(23-11-24(36)13-25(37)12-23)14-32(46)44-31-16-42-15-30(38)28(31)10-9-27-17-45(34(2,3)4)26(18-48-27)19-49-33(47)43-20-35(39,40)41;2-1-3/h5-8,11-13,15-16,26-27,29H,9-10,14,17-20H2,1-4H3,(H,43,47)(H,44,46);1H,(H,2,3)/t26-,27+,29-;/m0./s1.
What are the key properties of [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid?
[(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid has a molecular weight of 740.74 g/mol, XLogP of 6.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid is sourced from PubChem (CID 144589412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).