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

C19H25BrFN3O3 — CID 166889057

IUPACtert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1ccc(Br)c(F)n1)C(C1CC1)C1CC1
InChIInChI=1S/C19H25BrFN3O3/c1-19(2,3)27-18(26)24-15(14(10-4-5-10)11-6-7-11)17(25)23-13-9-8-12(20)16(21)22-13/h8-11,14-15H,4-7H2,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyDWIKYDPBSGNGQF-UHFFFAOYSA-N
MW442.33 g/mol
LogP4.25
Rot. Bonds6

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

tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (PubChem CID 166889057) has the molecular formula C19H25BrFN3O3 and a molecular weight of 442.33 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
PubChem CID166889057
Molecular FormulaC19H25BrFN3O3
Molecular Weight442.33 g/mol
Exact Mass441.11
IUPAC Nametert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1ccc(Br)c(F)n1)C(C1CC1)C1CC1
InChIInChI=1S/C19H25BrFN3O3/c1-19(2,3)27-18(26)24-15(14(10-4-5-10)11-6-7-11)17(25)23-13-9-8-12(20)16(21)22-13/h8-11,14-15H,4-7H2,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyDWIKYDPBSGNGQF-UHFFFAOYSA-N
XLogP4.25
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.25
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-dicyclopropyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (CID 166889057) is tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)Nc1ccc(Br)c(F)n1)C(C1CC1)C1CC1.
What is the InChIKey of tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
The InChIKey is DWIKYDPBSGNGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrFN3O3/c1-19(2,3)27-18(26)24-15(14(10-4-5-10)11-6-7-11)17(25)23-13-9-8-12(20)16(21)22-13/h8-11,14-15H,4-7H2,1-3H3,(H,24,26)(H,22,23,25).
What are the key properties of tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate has a molecular weight of 442.33 g/mol, XLogP of 4.25, 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-dicyclopropyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166889057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).