tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

C25H36BrFIN3O3 — CID 175433440

IUPACtert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1cc(Br)c(I)c(F)n1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H36BrFIN3O3/c1-25(2,3)34-24(33)31-21(23(32)30-18-14-17(26)20(28)22(27)29-18)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h14-16,19,21H,4-13H2,1-3H3,(H,31,33)(H,29,30,32)/t21-/m0/s1
InChIKeyWWGJEBODXVXFPG-NRFANRHFSA-N
MW652.39 g/mol
LogP7.20
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 175433440) has the molecular formula C25H36BrFIN3O3 and a molecular weight of 652.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID175433440
Molecular FormulaC25H36BrFIN3O3
Molecular Weight652.39 g/mol
Exact Mass651.10
IUPAC Nametert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1cc(Br)c(I)c(F)n1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H36BrFIN3O3/c1-25(2,3)34-24(33)31-21(23(32)30-18-14-17(26)20(28)22(27)29-18)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h14-16,19,21H,4-13H2,1-3H3,(H,31,33)(H,29,30,32)/t21-/m0/s1
InChIKeyWWGJEBODXVXFPG-NRFANRHFSA-N
XLogP7.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.39
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (CID 175433440) is tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1cc(Br)c(I)c(F)n1)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is WWGJEBODXVXFPG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36BrFIN3O3/c1-25(2,3)34-24(33)31-21(23(32)30-18-14-17(26)20(28)22(27)29-18)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h14-16,19,21H,4-13H2,1-3H3,(H,31,33)(H,29,30,32)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 652.39 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175433440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).