methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate

C33H37F4N5O4 — CID 160848063

IUPACmethyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5cc(NC(=O)OC)ncc5F)cc4[C@@H]3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H37F4N5O4/c1-4-40-11-13-41(14-12-40)20-24-6-5-22(15-27(24)33(35,36)37)16-31(43)42-10-9-23-7-8-25(17-26(23)21(42)2)46-29-18-30(38-19-28(29)34)39-32(44)45-3/h5-8,15,17-19,21H,4,9-14,16,20H2,1-3H3,(H,38,39,44)/t21-/m0/s1
InChIKeySIXAMONJNPSORF-NRFANRHFSA-N
MW643.68 g/mol
LogP6.04
Rot. Bonds8

About methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate

methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate (PubChem CID 160848063) has the molecular formula C33H37F4N5O4 and a molecular weight of 643.68 g/mol. Its IUPAC name is methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate
PubChem CID160848063
Molecular FormulaC33H37F4N5O4
Molecular Weight643.68 g/mol
Exact Mass643.28
IUPAC Namemethyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5cc(NC(=O)OC)ncc5F)cc4[C@@H]3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H37F4N5O4/c1-4-40-11-13-41(14-12-40)20-24-6-5-22(15-27(24)33(35,36)37)16-31(43)42-10-9-23-7-8-25(17-26(23)21(42)2)46-29-18-30(38-19-28(29)34)39-32(44)45-3/h5-8,15,17-19,21H,4,9-14,16,20H2,1-3H3,(H,38,39,44)/t21-/m0/s1
InChIKeySIXAMONJNPSORF-NRFANRHFSA-N
XLogP6.04
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate with MolForge

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Related Compounds

1-[6-bromo-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157439673
1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159771997
1-[3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 158264399
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[7-(6-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 162033163
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 160865295
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
(1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146177988
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146178256
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinolin-6-yl]ethanone
CID 159785453
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 146174172
N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide
CID 164743471
N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146177952

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate (CID 160848063) is methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate is CCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5cc(NC(=O)OC)ncc5F)cc4[C@@H]3C)cc2C(F)(F)F)CC1.
What is the InChIKey of methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate?
The InChIKey is SIXAMONJNPSORF-NRFANRHFSA-N. The full InChI is InChI=1S/C33H37F4N5O4/c1-4-40-11-13-41(14-12-40)20-24-6-5-22(15-27(24)33(35,36)37)16-31(43)42-10-9-23-7-8-25(17-26(23)21(42)2)46-29-18-30(38-19-28(29)34)39-32(44)45-3/h5-8,15,17-19,21H,4,9-14,16,20H2,1-3H3,(H,38,39,44)/t21-/m0/s1.
What are the key properties of methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate?
methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate has a molecular weight of 643.68 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate is sourced from PubChem (CID 160848063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).