tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine

C26H25Cl2F3N6O2 — CID 157491011

IUPACtert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ncc1F.Nc1cc(-c2ccccc2)ncc1F.Nc1cc(Cl)ncc1F
InChIInChI=1S/C11H9FN2.C10H12ClFN2O2.C5H4ClFN2/c12-9-7-14-11(6-10(9)13)8-4-2-1-3-5-8;1-10(2,3)16-9(15)14-7-4-8(11)13-5-6(7)12;6-5-1-4(8)3(7)2-9-5/h1-7H,(H2,13,14);4-5H,1-3H3,(H,13,14,15);1-2H,(H2,8,9)
InChIKeyBXGUNRXWMAMBJS-UHFFFAOYSA-N
MW581.43 g/mol
LogP7.15
Rot. Bonds2

About tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine

tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine (PubChem CID 157491011) has the molecular formula C26H25Cl2F3N6O2 and a molecular weight of 581.43 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine
PubChem CID157491011
Molecular FormulaC26H25Cl2F3N6O2
Molecular Weight581.43 g/mol
Exact Mass580.14
IUPAC Nametert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ncc1F.Nc1cc(-c2ccccc2)ncc1F.Nc1cc(Cl)ncc1F
InChIInChI=1S/C11H9FN2.C10H12ClFN2O2.C5H4ClFN2/c12-9-7-14-11(6-10(9)13)8-4-2-1-3-5-8;1-10(2,3)16-9(15)14-7-4-8(11)13-5-6(7)12;6-5-1-4(8)3(7)2-9-5/h1-7H,(H2,13,14);4-5H,1-3H3,(H,13,14,15);1-2H,(H2,8,9)
InChIKeyBXGUNRXWMAMBJS-UHFFFAOYSA-N
XLogP7.15
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.43
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)piperidine-1-carboxylate
CID 66936988
US10214512, Example 58
CID 139268724
US10214512, Example 60
CID 139268726
US10214512, Example 62
CID 139268728
US10214512, Example 95-a
CID 139268773
US10214512, Example 95-b
CID 139268774
US10214512, Example 95-c
CID 139268775
US10214512, Example 95-d
CID 139268776
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate
CID 140836980
tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate
CID 56658658
tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate
CID 56662130
US10214512, Example 63
CID 139268729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine?
The IUPAC name of tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine (CID 157491011) is tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine.
What is the SMILES notation for tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine?
The canonical SMILES for tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine is CC(C)(C)OC(=O)Nc1cc(Cl)ncc1F.Nc1cc(-c2ccccc2)ncc1F.Nc1cc(Cl)ncc1F.
What is the InChIKey of tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine?
The InChIKey is BXGUNRXWMAMBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2.C10H12ClFN2O2.C5H4ClFN2/c12-9-7-14-11(6-10(9)13)8-4-2-1-3-5-8;1-10(2,3)16-9(15)14-7-4-8(11)13-5-6(7)12;6-5-1-4(8)3(7)2-9-5/h1-7H,(H2,13,14);4-5H,1-3H3,(H,13,14,15);1-2H,(H2,8,9).
What are the key properties of tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine?
tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine has a molecular weight of 581.43 g/mol, XLogP of 7.15, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine is sourced from PubChem (CID 157491011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).