tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate

C23H28BrFN4O3 — CID 123260345

IUPACtert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(Br)n2)C1
InChIInChI=1S/C23H28BrFN4O3/c1-13-9-14(11-15(10-13)27-22(31)32-23(2,3)4)16-7-8-26-12-19(16)29-21(30)18-6-5-17(25)20(24)28-18/h5-8,12-15H,9-11H2,1-4H3,(H,27,31)(H,29,30)/t13-,14-,15-/m1/s1
InChIKeyPOHRUBPTRZGVOK-RBSFLKMASA-N
MW507.40 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate

tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate (PubChem CID 123260345) has the molecular formula C23H28BrFN4O3 and a molecular weight of 507.40 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
PubChem CID123260345
Molecular FormulaC23H28BrFN4O3
Molecular Weight507.40 g/mol
Exact Mass506.13
IUPAC Nametert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(Br)n2)C1
InChIInChI=1S/C23H28BrFN4O3/c1-13-9-14(11-15(10-13)27-22(31)32-23(2,3)4)16-7-8-26-12-19(16)29-21(30)18-6-5-17(25)20(24)28-18/h5-8,12-15H,9-11H2,1-4H3,(H,27,31)(H,29,30)/t13-,14-,15-/m1/s1
InChIKeyPOHRUBPTRZGVOK-RBSFLKMASA-N
XLogP5.43
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
CID 86670174
S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate
CID 123452094
tert-butyl N-[(1R,2S,3S,5R)-5-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-methyl-2-methylsulfanylcyclohexyl]carbamate
CID 86705217
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
[(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
CID 70654995
N-[4-(3,5-dimethylcyclohexyl)-3-pyridinyl]-6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 123759602
N-[4-[(1S,3S,5R)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68556022
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655123
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655474
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;hydrochloride
CID 126970584
4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid
CID 70655223

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate (CID 123260345) is tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate is C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(Br)n2)C1.
What is the InChIKey of tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate?
The InChIKey is POHRUBPTRZGVOK-RBSFLKMASA-N. The full InChI is InChI=1S/C23H28BrFN4O3/c1-13-9-14(11-15(10-13)27-22(31)32-23(2,3)4)16-7-8-26-12-19(16)29-21(30)18-6-5-17(25)20(24)28-18/h5-8,12-15H,9-11H2,1-4H3,(H,27,31)(H,29,30)/t13-,14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate?
tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate has a molecular weight of 507.40 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate is sourced from PubChem (CID 123260345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).