tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

C22H28BrF2N5O2 — CID 145199422

IUPACtert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2ccnc(F)c2NCc2ccc(F)c(Br)n2)C1
InChIInChI=1S/C22H28BrF2N5O2/c1-13-9-15(29-21(31)32-22(2,3)4)12-30(11-13)17-7-8-26-20(25)18(17)27-10-14-5-6-16(24)19(23)28-14/h5-8,13,15,27H,9-12H2,1-4H3,(H,29,31)/t13-,15?/m1/s1
InChIKeyIMUCQPCVONNVSD-AFYYWNPRSA-N
MW512.40 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 145199422) has the molecular formula C22H28BrF2N5O2 and a molecular weight of 512.40 g/mol. Its IUPAC name is tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID145199422
Molecular FormulaC22H28BrF2N5O2
Molecular Weight512.40 g/mol
Exact Mass511.14
IUPAC Nametert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2ccnc(F)c2NCc2ccc(F)c(Br)n2)C1
InChIInChI=1S/C22H28BrF2N5O2/c1-13-9-15(29-21(31)32-22(2,3)4)12-30(11-13)17-7-8-26-20(25)18(17)27-10-14-5-6-16(24)19(23)28-14/h5-8,13,15,27H,9-12H2,1-4H3,(H,29,31)/t13-,15?/m1/s1
InChIKeyIMUCQPCVONNVSD-AFYYWNPRSA-N
XLogP4.87
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-{[(5-Bromo-2-pyridinyl)methyl]amino}-1-piperidinyl)ethyl]-7-fluoro-1,5-naphthyridin-2(1h)-one
CID 44129676
1-[2-[4-[(5-Bromo-3-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 44193991
1-[2-[4-[(6-Bromo-3-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 44194471
1-[2-[4-[(5-Bromo-6-methyl-3-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 44194741
1,1-dimethylethyl (2S)-4-({5-[({4-[(3-fluorophenyl)amino]-1-piperidinyl}carbonyl)(methyl)amino]-2-pyridinyl}methyl)-2-methyl-1-piperazinecarboxylate
CID 57699527
tert-butyl (1-(2-(7-fluoro-2-oxo-1,5-naphthyridin-1(2H)-yl)ethyl)piperidin-4-yl)carbamate
CID 57815181
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate
CID 58386800
Tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 58793939
tert-butyl N-[1-(3-aminopyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 59455731
tert-butyl N-[(3R,5S)-1-(3-aminopyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 68409692
1-[2-[4-[(5-Bromo-6-methyl-2-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 68856400
tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 69090628

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (CID 145199422) is tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is C[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2ccnc(F)c2NCc2ccc(F)c(Br)n2)C1.
What is the InChIKey of tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is IMUCQPCVONNVSD-AFYYWNPRSA-N. The full InChI is InChI=1S/C22H28BrF2N5O2/c1-13-9-15(29-21(31)32-22(2,3)4)12-30(11-13)17-7-8-26-20(25)18(17)27-10-14-5-6-16(24)19(23)28-14/h5-8,13,15,27H,9-12H2,1-4H3,(H,29,31)/t13-,15?/m1/s1.
What are the key properties of tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 512.40 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 145199422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).