tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen

C27H29FN4O3 — CID 144792717

IUPACtert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen
SMILESCC(C(=O)Nc1cc(-c2cncc(F)c2)cc(C#Cc2ccccc2)n1)N(C)C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C27H27FN4O3.H2/c1-18(32(5)26(34)35-27(2,3)4)25(33)31-24-15-20(21-13-22(28)17-29-16-21)14-23(30-24)12-11-19-9-7-6-8-10-19;/h6-10,13-18H,1-5H3,(H,30,31,33);1H
InChIKeyIYCNCVHTBUGTBV-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen

tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen (PubChem CID 144792717) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen
PubChem CID144792717
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Nametert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen
SMILESCC(C(=O)Nc1cc(-c2cncc(F)c2)cc(C#Cc2ccccc2)n1)N(C)C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C27H27FN4O3.H2/c1-18(32(5)26(34)35-27(2,3)4)25(33)31-24-15-20(21-13-22(28)17-29-16-21)14-23(30-24)12-11-19-9-7-6-8-10-19;/h6-10,13-18H,1-5H3,(H,30,31,33);1H
InChIKeyIYCNCVHTBUGTBV-UHFFFAOYSA-N
XLogP5.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen (CID 144792717) is tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen is CC(C(=O)Nc1cc(-c2cncc(F)c2)cc(C#Cc2ccccc2)n1)N(C)C(=O)OC(C)(C)C.[H][H].
What is the InChIKey of tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen?
The InChIKey is IYCNCVHTBUGTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3.H2/c1-18(32(5)26(34)35-27(2,3)4)25(33)31-24-15-20(21-13-22(28)17-29-16-21)14-23(30-24)12-11-19-9-7-6-8-10-19;/h6-10,13-18H,1-5H3,(H,30,31,33);1H.
What are the key properties of tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen?
tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen has a molecular weight of 476.55 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(5-fluoro-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;molecular hydrogen is sourced from PubChem (CID 144792717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).