N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide

C28H31FN4O2 — CID 118940385

IUPACN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide
SMILESC[C@H](NC(=O)Cc1cnccn1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C28H31FN4O2/c1-19(32-28(34)12-24-14-30-10-11-31-24)22-6-4-20(5-7-22)15-33-16-23-8-9-25(35-18-21-2-3-21)13-26(23)27(29)17-33/h4-11,13-14,19,21,27H,2-3,12,15-18H2,1H3,(H,32,34)/t19-,27?/m0/s1
InChIKeyZZZQILWEYVREOG-JDEXWRGDSA-N
MW474.58 g/mol
LogP4.71
Rot. Bonds9

About N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide (PubChem CID 118940385) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide
PubChem CID118940385
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide
SMILESC[C@H](NC(=O)Cc1cnccn1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C28H31FN4O2/c1-19(32-28(34)12-24-14-30-10-11-31-24)22-6-4-20(5-7-22)15-33-16-23-8-9-25(35-18-21-2-3-21)13-26(23)27(29)17-33/h4-11,13-14,19,21,27H,2-3,12,15-18H2,1H3,(H,32,34)/t19-,27?/m0/s1
InChIKeyZZZQILWEYVREOG-JDEXWRGDSA-N
XLogP4.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide?
The IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide (CID 118940385) is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide.
What is the SMILES notation for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide is C[C@H](NC(=O)Cc1cnccn1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide?
The InChIKey is ZZZQILWEYVREOG-JDEXWRGDSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-19(32-28(34)12-24-14-30-10-11-31-24)22-6-4-20(5-7-22)15-33-16-23-8-9-25(35-18-21-2-3-21)13-26(23)27(29)17-33/h4-11,13-14,19,21,27H,2-3,12,15-18H2,1H3,(H,32,34)/t19-,27?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide?
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide has a molecular weight of 474.58 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrazin-2-ylacetamide is sourced from PubChem (CID 118940385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).