tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate

C29H39FN6O3 — CID 168888242

IUPACtert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate
SMILESCC/C=C(/N=c1\ccc(N(CC)CCN(C)C(=O)OC(C)(C)C)cn1C(C)=O)c1cc(F)c2nc(C)cn2c1
InChIInChI=1S/C29H39FN6O3/c1-9-11-25(22-16-24(30)27-31-20(3)17-35(27)18-22)32-26-13-12-23(19-36(26)21(4)37)34(10-2)15-14-33(8)28(38)39-29(5,6)7/h11-13,16-19H,9-10,14-15H2,1-8H3/b25-11+,32-26+
InChIKeyYVSDKIUPAFZRQI-NJKVYYBSSA-N
MW538.67 g/mol
LogP5.29
Rot. Bonds8

About tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate (PubChem CID 168888242) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate
PubChem CID168888242
Molecular FormulaC29H39FN6O3
Molecular Weight538.67 g/mol
Exact Mass538.31
IUPAC Nametert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate
SMILESCC/C=C(/N=c1\ccc(N(CC)CCN(C)C(=O)OC(C)(C)C)cn1C(C)=O)c1cc(F)c2nc(C)cn2c1
InChIInChI=1S/C29H39FN6O3/c1-9-11-25(22-16-24(30)27-31-20(3)17-35(27)18-22)32-26-13-12-23(19-36(26)21(4)37)34(10-2)15-14-33(8)28(38)39-29(5,6)7/h11-13,16-19H,9-10,14-15H2,1-8H3/b25-11+,32-26+
InChIKeyYVSDKIUPAFZRQI-NJKVYYBSSA-N
XLogP5.29
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate (CID 168888242) is tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate is CC/C=C(/N=c1\ccc(N(CC)CCN(C)C(=O)OC(C)(C)C)cn1C(C)=O)c1cc(F)c2nc(C)cn2c1.
What is the InChIKey of tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate?
The InChIKey is YVSDKIUPAFZRQI-NJKVYYBSSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-9-11-25(22-16-24(30)27-31-20(3)17-35(27)18-22)32-26-13-12-23(19-36(26)21(4)37)34(10-2)15-14-33(8)28(38)39-29(5,6)7/h11-13,16-19H,9-10,14-15H2,1-8H3/b25-11+,32-26+.
What are the key properties of tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate has a molecular weight of 538.67 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-acetyl-6-[(E)-1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-1-enyl]imino-3-pyridinyl]-ethylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 168888242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).