tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate

C27H39BrFN5O4Si — CID 86669212

IUPACtert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN(c2ccncc2NC(=O)c2ccc(F)c(Br)n2)C1
InChIInChI=1S/C27H39BrFN5O4Si/c1-26(2,3)37-25(36)31-17-13-18(38-39(7,8)27(4,5)6)16-34(15-17)22-11-12-30-14-21(22)33-24(35)20-10-9-19(29)23(28)32-20/h9-12,14,17-18H,13,15-16H2,1-8H3,(H,31,36)(H,33,35)/t17-,18+/m0/s1
InChIKeyRPRYJNGVLWZMDL-ZWKOTPCHSA-N
MW624.63 g/mol
LogP6.12
Rot. Bonds6

About tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate (PubChem CID 86669212) has the molecular formula C27H39BrFN5O4Si and a molecular weight of 624.63 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate
PubChem CID86669212
Molecular FormulaC27H39BrFN5O4Si
Molecular Weight624.63 g/mol
Exact Mass623.19
IUPAC Nametert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN(c2ccncc2NC(=O)c2ccc(F)c(Br)n2)C1
InChIInChI=1S/C27H39BrFN5O4Si/c1-26(2,3)37-25(36)31-17-13-18(38-39(7,8)27(4,5)6)16-34(15-17)22-11-12-30-14-21(22)33-24(35)20-10-9-19(29)23(28)32-20/h9-12,14,17-18H,13,15-16H2,1-8H3,(H,31,36)(H,33,35)/t17-,18+/m0/s1
InChIKeyRPRYJNGVLWZMDL-ZWKOTPCHSA-N
XLogP6.12
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid
CID 88852829
tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
CID 123260345
tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87669835
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
tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 58182165
tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 174032785
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279618
[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69043143
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 68572610
tert-butyl N-[5-methyl-1-[3-[[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 123762146
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 145199435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate (CID 86669212) is tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN(c2ccncc2NC(=O)c2ccc(F)c(Br)n2)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate?
The InChIKey is RPRYJNGVLWZMDL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H39BrFN5O4Si/c1-26(2,3)37-25(36)31-17-13-18(38-39(7,8)27(4,5)6)16-34(15-17)22-11-12-30-14-21(22)33-24(35)20-10-9-19(29)23(28)32-20/h9-12,14,17-18H,13,15-16H2,1-8H3,(H,31,36)(H,33,35)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate has a molecular weight of 624.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate is sourced from PubChem (CID 86669212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).