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

C22H29BrFN5O2 — CID 145199468

IUPACtert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(Br)n2)C1
InChIInChI=1S/C22H29BrFN5O2/c1-14-9-16(28-21(30)31-22(2,3)4)13-29(12-14)19-7-8-25-11-18(19)26-10-15-5-6-17(24)20(23)27-15/h5-8,11,14,16,26H,9-10,12-13H2,1-4H3,(H,28,30)
InChIKeyQOIBINDKDZRKHL-UHFFFAOYSA-N
MW494.41 g/mol
LogP4.73
Rot. Bonds5

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

tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 145199468) has the molecular formula C22H29BrFN5O2 and a molecular weight of 494.41 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID145199468
Molecular FormulaC22H29BrFN5O2
Molecular Weight494.41 g/mol
Exact Mass493.15
IUPAC Nametert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(Br)n2)C1
InChIInChI=1S/C22H29BrFN5O2/c1-14-9-16(28-21(30)31-22(2,3)4)13-29(12-14)19-7-8-25-11-18(19)26-10-15-5-6-17(24)20(23)27-15/h5-8,11,14,16,26H,9-10,12-13H2,1-4H3,(H,28,30)
InChIKeyQOIBINDKDZRKHL-UHFFFAOYSA-N
XLogP4.73
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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 (3R,4R)-1-(3-aminopyridin-4-yl)-4-fluoropiperidin-3-ylcarbamate
CID 58386807
tert-butyl [(3S,4S)-1-(3-aminopyridin-4-yl)-4-fluoropiperidin-3-yl]carbamate
CID 58386820
Tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 58793939
tert-butyl N-[(3R,4S)-1-(3-amino-4-pyridinyl)-4-fluoropiperidin-3-yl]carbamate
CID 59455702
tert-butyl N-[1-(3-aminopyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 59455731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (CID 145199468) is tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(Br)n2)C1.
What is the InChIKey of tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is QOIBINDKDZRKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFN5O2/c1-14-9-16(28-21(30)31-22(2,3)4)13-29(12-14)19-7-8-25-11-18(19)26-10-15-5-6-17(24)20(23)27-15/h5-8,11,14,16,26H,9-10,12-13H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 494.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 145199468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).