tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

C35H48F3N5O4Si — CID 140763593

IUPACtert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H48F3N5O4Si/c1-21-18-43(19-28(42-33(45)46-34(2,3)4)32(21)47-48(8,9)35(5,6)7)29-12-13-39-17-27(29)40-16-23-10-11-24(36)31(41-23)30-25(37)14-22(20-44)15-26(30)38/h10-15,17,21,28,32,40,44H,16,18-20H2,1-9H3,(H,42,45)/t21-,28+,32+/m0/s1
InChIKeyJGVQWVQAQAATJZ-ORPCDBMOSA-N
MW687.88 g/mol
LogP7.41
Rot. Bonds9

About tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 140763593) has the molecular formula C35H48F3N5O4Si and a molecular weight of 687.88 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID140763593
Molecular FormulaC35H48F3N5O4Si
Molecular Weight687.88 g/mol
Exact Mass687.34
IUPAC Nametert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H48F3N5O4Si/c1-21-18-43(19-28(42-33(45)46-34(2,3)4)32(21)47-48(8,9)35(5,6)7)29-12-13-39-17-27(29)40-16-23-10-11-24(36)31(41-23)30-25(37)14-22(20-44)15-26(30)38/h10-15,17,21,28,32,40,44H,16,18-20H2,1-9H3,(H,42,45)/t21-,28+,32+/m0/s1
InChIKeyJGVQWVQAQAATJZ-ORPCDBMOSA-N
XLogP7.41
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R,4R,5S)-1-[3-[[6-[4-(2-cyanopropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]carbamate
CID 129206761
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 140763602
tert-butyl N-[1-[3-[[6-[2,6-difluoro-4-(3-hydroxyoxolan-3-yl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 145199454
tert-butyl N-[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86705227
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[(2-cyclopropylfuro[2,3-b]pyridine-6-carbonyl)amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 131745325
3-[4-[6-[2-[4-[(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]oxolan-3-ol
CID 148565879
tert-butyl N-[(3R,4R,5S)-1-[3-[[3-amino-7-(oxan-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]carbamate
CID 86726918
4-(3-amino-5-methylpiperidin-1-yl)-N-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]methyl]pyridin-3-amine
CID 145199425
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 86726808
[2-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90280952
benzyl N-[2-[[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
CID 86726893
[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid
CID 90024522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (CID 140763593) is tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is C[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is JGVQWVQAQAATJZ-ORPCDBMOSA-N. The full InChI is InChI=1S/C35H48F3N5O4Si/c1-21-18-43(19-28(42-33(45)46-34(2,3)4)32(21)47-48(8,9)35(5,6)7)29-12-13-39-17-27(29)40-16-23-10-11-24(36)31(41-23)30-25(37)14-22(20-44)15-26(30)38/h10-15,17,21,28,32,40,44H,16,18-20H2,1-9H3,(H,42,45)/t21-,28+,32+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 687.88 g/mol, XLogP of 7.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 140763593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).