tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate

C20H23ClFN3O3 — CID 123916563

IUPACtert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccc(Cl)c(C(=O)c2ccc(N)cn2)c1F
InChIInChI=1S/C20H23ClFN3O3/c1-5-14(25-19(27)28-20(2,3)4)12-7-8-13(21)16(17(12)22)18(26)15-9-6-11(23)10-24-15/h6-10,14H,5,23H2,1-4H3,(H,25,27)
InChIKeyQDKSYSMDCOHUBC-UHFFFAOYSA-N
MW407.87 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate

tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate (PubChem CID 123916563) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate
PubChem CID123916563
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Nametert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccc(Cl)c(C(=O)c2ccc(N)cn2)c1F
InChIInChI=1S/C20H23ClFN3O3/c1-5-14(25-19(27)28-20(2,3)4)12-7-8-13(21)16(17(12)22)18(26)15-9-6-11(23)10-24-15/h6-10,14H,5,23H2,1-4H3,(H,25,27)
InChIKeyQDKSYSMDCOHUBC-UHFFFAOYSA-N
XLogP4.66
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate (CID 123916563) is tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate is CCC(NC(=O)OC(C)(C)C)c1ccc(Cl)c(C(=O)c2ccc(N)cn2)c1F.
What is the InChIKey of tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate?
The InChIKey is QDKSYSMDCOHUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c1-5-14(25-19(27)28-20(2,3)4)12-7-8-13(21)16(17(12)22)18(26)15-9-6-11(23)10-24-15/h6-10,14H,5,23H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate?
tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate has a molecular weight of 407.87 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate is sourced from PubChem (CID 123916563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).