[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate

C30H35ClF4N6O3 — CID 90980143

IUPAC[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate
SMILESO=C(CNCc1cccc(F)c1Cl)N[C@@H](CCCN1CCN(CC(F)(F)F)CC1)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C30H35ClF4N6O3/c31-28-23(7-3-9-25(28)32)16-36-18-27(42)38-24(8-4-10-40-11-13-41(14-12-40)20-30(33,34)35)19-44-29(43)39-26-15-21-5-1-2-6-22(21)17-37-26/h1-3,5-7,9,15,17,24,36H,4,8,10-14,16,18-20H2,(H,38,42)(H,37,39,43)/t24-/m0/s1
InChIKeyMSNODDOKYKKYJK-DEOSSOPVSA-N
MW639.09 g/mol
LogP4.81
Rot. Bonds13

About [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 90980143) has the molecular formula C30H35ClF4N6O3 and a molecular weight of 639.09 g/mol. Its IUPAC name is [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate
PubChem CID90980143
Molecular FormulaC30H35ClF4N6O3
Molecular Weight639.09 g/mol
Exact Mass638.24
IUPAC Name[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate
SMILESO=C(CNCc1cccc(F)c1Cl)N[C@@H](CCCN1CCN(CC(F)(F)F)CC1)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C30H35ClF4N6O3/c31-28-23(7-3-9-25(28)32)16-36-18-27(42)38-24(8-4-10-40-11-13-41(14-12-40)20-30(33,34)35)19-44-29(43)39-26-15-21-5-1-2-6-22(21)17-37-26/h1-3,5-7,9,15,17,24,36H,4,8,10-14,16,18-20H2,(H,38,42)(H,37,39,43)/t24-/m0/s1
InChIKeyMSNODDOKYKKYJK-DEOSSOPVSA-N
XLogP4.81
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.09
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 174615664
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 91471969
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 174600382
[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 91514236
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 91232360
benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate
CID 91005589
2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate
CID 91002535
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate
CID 153051292
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
[(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate
CID 90936736
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 140542293

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate (CID 90980143) is [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate is O=C(CNCc1cccc(F)c1Cl)N[C@@H](CCCN1CCN(CC(F)(F)F)CC1)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is MSNODDOKYKKYJK-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H35ClF4N6O3/c31-28-23(7-3-9-25(28)32)16-36-18-27(42)38-24(8-4-10-40-11-13-41(14-12-40)20-30(33,34)35)19-44-29(43)39-26-15-21-5-1-2-6-22(21)17-37-26/h1-3,5-7,9,15,17,24,36H,4,8,10-14,16,18-20H2,(H,38,42)(H,37,39,43)/t24-/m0/s1.
What are the key properties of [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate?
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 639.09 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 90980143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).