tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C35H49F4N5O4Si — CID 154633906

IUPACtert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCCN(C(=O)OC(C)(C)C)C3)c(F)c2NC(=O)c2cnc(OCC[Si](C)(C)C)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C35H49F4N5O4Si/c1-21-18-44(19-22(2)42(21)6)27-16-26(36)29(23-11-10-12-43(20-23)34(46)48-35(3,4)5)30(37)31(27)41-33(45)25-17-40-28(15-24(25)32(38)39)47-13-14-49(7,8)9/h11,15-17,21-22,32H,10,12-14,18-20H2,1-9H3,(H,41,45)/t21-,22+
InChIKeyAOWYIWGPJSYGHA-SZPZYZBQSA-N
MW707.89 g/mol
LogP7.82
Rot. Bonds9

About tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 154633906) has the molecular formula C35H49F4N5O4Si and a molecular weight of 707.89 g/mol. Its IUPAC name is tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID154633906
Molecular FormulaC35H49F4N5O4Si
Molecular Weight707.89 g/mol
Exact Mass707.35
IUPAC Nametert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCCN(C(=O)OC(C)(C)C)C3)c(F)c2NC(=O)c2cnc(OCC[Si](C)(C)C)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C35H49F4N5O4Si/c1-21-18-44(19-22(2)42(21)6)27-16-26(36)29(23-11-10-12-43(20-23)34(46)48-35(3,4)5)30(37)31(27)41-33(45)25-17-40-28(15-24(25)32(38)39)47-13-14-49(7,8)9/h11,15-17,21-22,32H,10,12-14,18-20H2,1-9H3,(H,41,45)/t21-,22+
InChIKeyAOWYIWGPJSYGHA-SZPZYZBQSA-N
XLogP7.82
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138458058
(3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138458719
tert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137377129
N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide
CID 175031817
ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137378157
N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458185
N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138458711
N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458700
N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458651
N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
CID 138578347
N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155355044
4-(difluoromethyl)-N-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 163541066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 154633906) is tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CN(c2cc(F)c(C3=CCCN(C(=O)OC(C)(C)C)C3)c(F)c2NC(=O)c2cnc(OCC[Si](C)(C)C)cc2C(F)F)C[C@H](C)N1C.
What is the InChIKey of tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is AOWYIWGPJSYGHA-SZPZYZBQSA-N. The full InChI is InChI=1S/C35H49F4N5O4Si/c1-21-18-44(19-22(2)42(21)6)27-16-26(36)29(23-11-10-12-43(20-23)34(46)48-35(3,4)5)30(37)31(27)41-33(45)25-17-40-28(15-24(25)32(38)39)47-13-14-49(7,8)9/h11,15-17,21-22,32H,10,12-14,18-20H2,1-9H3,(H,41,45)/t21-,22+.
What are the key properties of tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 707.89 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[[4-(difluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carbonyl]amino]-2,6-difluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154633906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).