tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate

C19H17F3N4O3 — CID 162687476

IUPACtert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#Cc2ncccc2NC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C19H17F3N4O3/c1-18(2,3)29-17(28)26-15-11-12(8-10-24-15)6-7-13-14(5-4-9-23-13)25-16(27)19(20,21)22/h4-5,8-11H,1-3H3,(H,25,27)(H,24,26,28)
InChIKeyHGIFJIDFABZRTL-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate (PubChem CID 162687476) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate
PubChem CID162687476
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Nametert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#Cc2ncccc2NC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C19H17F3N4O3/c1-18(2,3)29-17(28)26-15-11-12(8-10-24-15)6-7-13-14(5-4-9-23-13)25-16(27)19(20,21)22/h4-5,8-11H,1-3H3,(H,25,27)(H,24,26,28)
InChIKeyHGIFJIDFABZRTL-UHFFFAOYSA-N
XLogP3.72
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]-2-pyridinyl]carbamate
CID 53419907
N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide
CID 162687353
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
tert-butyl N-[2-[6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-3-pyridinyl]carbamate
CID 46939394
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
2,2,2-trifluoro-N-(4-methyl-2-pyridinyl)acetamide
CID 3568056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate (CID 162687476) is tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C#Cc2ncccc2NC(=O)C(F)(F)F)ccn1.
What is the InChIKey of tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate?
The InChIKey is HGIFJIDFABZRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-18(2,3)29-17(28)26-15-11-12(8-10-24-15)6-7-13-14(5-4-9-23-13)25-16(27)19(20,21)22/h4-5,8-11H,1-3H3,(H,25,27)(H,24,26,28).
What are the key properties of tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate has a molecular weight of 406.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 162687476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).