tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

C25H37BrFN3O3 — CID 175433540

IUPACtert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1ccc(Br)c(F)n1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H37BrFN3O3/c1-25(2,3)33-24(32)30-21(23(31)29-19-15-14-18(26)22(27)28-19)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,20-21H,4-13H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyFLPKQGUTVBZGIG-UHFFFAOYSA-N
MW526.49 g/mol
LogP6.59
Rot. Bonds6

About tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 175433540) has the molecular formula C25H37BrFN3O3 and a molecular weight of 526.49 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID175433540
Molecular FormulaC25H37BrFN3O3
Molecular Weight526.49 g/mol
Exact Mass525.20
IUPAC Nametert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1ccc(Br)c(F)n1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H37BrFN3O3/c1-25(2,3)33-24(32)30-21(23(31)29-19-15-14-18(26)22(27)28-19)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,20-21H,4-13H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyFLPKQGUTVBZGIG-UHFFFAOYSA-N
XLogP6.59
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (CID 175433540) is tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)Nc1ccc(Br)c(F)n1)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is FLPKQGUTVBZGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrFN3O3/c1-25(2,3)33-24(32)30-21(23(31)29-19-15-14-18(26)22(27)28-19)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,20-21H,4-13H2,1-3H3,(H,30,32)(H,28,29,31).
What are the key properties of tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 526.49 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175433540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).