tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate

C22H29BrFN4O2P — CID 164543337

IUPACtert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CCC(F)(P)[C@H](NC(=O)OC(C)(C)C)C3)cc(Br)n2)cn1
InChIInChI=1S/C22H29BrFN4O2P/c1-14-5-6-16(11-25-14)17-9-15(10-19(23)26-17)12-28-8-7-22(24,31)18(13-28)27-20(29)30-21(2,3)4/h5-6,9-11,18H,7-8,12-13,31H2,1-4H3,(H,27,29)/t18-,22?/m1/s1
InChIKeyNKDBJDQFKUDJIR-ZZWBGTBQSA-N
MW511.38 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate (PubChem CID 164543337) has the molecular formula C22H29BrFN4O2P and a molecular weight of 511.38 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate
PubChem CID164543337
Molecular FormulaC22H29BrFN4O2P
Molecular Weight511.38 g/mol
Exact Mass510.12
IUPAC Nametert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CCC(F)(P)[C@H](NC(=O)OC(C)(C)C)C3)cc(Br)n2)cn1
InChIInChI=1S/C22H29BrFN4O2P/c1-14-5-6-16(11-25-14)17-9-15(10-19(23)26-17)12-28-8-7-22(24,31)18(13-28)27-20(29)30-21(2,3)4/h5-6,9-11,18H,7-8,12-13,31H2,1-4H3,(H,27,29)/t18-,22?/m1/s1
InChIKeyNKDBJDQFKUDJIR-ZZWBGTBQSA-N
XLogP4.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-Butyl (S)-(1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate
CID 90290190
Tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate
CID 58472156
Tert-butyl 4-[(5-fluoropyridin-2-yl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 58793875
Tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 58793939
4-({3-[1-(4-Fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67272145
tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 67420335
(RS)-3-{4-[(RS)-1-(5-bromo-pyridin-2-yl)-2,2,2-trifluoro-ethylamino]-phenyl}-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68325504
tert-butyl (3S)-3-[4-[[(1R)-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]pyrrolidine-1-carboxylate
CID 68325505
tert-butyl (3S)-3-[4-[[(1S)-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]amino]phenyl]pyrrolidine-1-carboxylate
CID 68327974
Tert-butyl 4-[2-amino-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]piperazine-1-carboxylate
CID 68364830
(S)-4-(5-bromo-pyridin-3-ylmethyl)-3-(4-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 68748476
Tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68748478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate (CID 164543337) is tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate is Cc1ccc(-c2cc(CN3CCC(F)(P)[C@H](NC(=O)OC(C)(C)C)C3)cc(Br)n2)cn1.
What is the InChIKey of tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate?
The InChIKey is NKDBJDQFKUDJIR-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H29BrFN4O2P/c1-14-5-6-16(11-25-14)17-9-15(10-19(23)26-17)12-28-8-7-22(24,31)18(13-28)27-20(29)30-21(2,3)4/h5-6,9-11,18H,7-8,12-13,31H2,1-4H3,(H,27,29)/t18-,22?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate has a molecular weight of 511.38 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate is sourced from PubChem (CID 164543337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).