tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate

C20H22BrFN2O2 — CID 169095577

IUPACtert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(Br)ccc1F)c1ccc(C2CC2)nc1
InChIInChI=1S/C20H22BrFN2O2/c1-20(2,3)26-19(25)24(12-14-10-15(21)6-8-17(14)22)16-7-9-18(23-11-16)13-4-5-13/h6-11,13H,4-5,12H2,1-3H3
InChIKeyBZHVURQZHUDMJN-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.80
Rot. Bonds4

About tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate

tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate (PubChem CID 169095577) has the molecular formula C20H22BrFN2O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate
PubChem CID169095577
Molecular FormulaC20H22BrFN2O2
Molecular Weight421.31 g/mol
Exact Mass420.08
IUPAC Nametert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(Br)ccc1F)c1ccc(C2CC2)nc1
InChIInChI=1S/C20H22BrFN2O2/c1-20(2,3)26-19(25)24(12-14-10-15(21)6-8-17(14)22)16-7-9-18(23-11-16)13-4-5-13/h6-11,13H,4-5,12H2,1-3H3
InChIKeyBZHVURQZHUDMJN-UHFFFAOYSA-N
XLogP5.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US11459336, Example 53
CID 155386759
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tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
CID 162413027
2-(5-bromo-2-fluorophenyl)-N-methyl-N-pyridin-3-ylacetamide
CID 121587843
7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
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Tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate
CID 11081228
7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one
CID 23332578
7-bromo-3-fluoro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one
CID 23332630
7-bromo-3-fluoro-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
CID 23332690
7-bromo-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
CID 23332709
Tert-butyl 4-[5-phenyl-6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxylate
CID 58286976
Tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate
CID 58472181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate (CID 169095577) is tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate is CC(C)(C)OC(=O)N(Cc1cc(Br)ccc1F)c1ccc(C2CC2)nc1.
What is the InChIKey of tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate?
The InChIKey is BZHVURQZHUDMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O2/c1-20(2,3)26-19(25)24(12-14-10-15(21)6-8-17(14)22)16-7-9-18(23-11-16)13-4-5-13/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate?
tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate has a molecular weight of 421.31 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(6-cyclopropyl-3-pyridinyl)carbamate is sourced from PubChem (CID 169095577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).