[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate

C27H25ClFN5O3 — CID 66623039

IUPAC[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@@H](COC(=O)Nc1cc2ccccc2cn1)Cc1ccccn1
InChIInChI=1S/C27H25ClFN5O3/c1-34(26(35)32-16-20-9-6-11-23(29)25(20)28)22(14-21-10-4-5-12-30-21)17-37-27(36)33-24-13-18-7-2-3-8-19(18)15-31-24/h2-13,15,22H,14,16-17H2,1H3,(H,32,35)(H,31,33,36)/t22-/m1/s1
InChIKeyJLALOJRRZFFEQN-JOCHJYFZSA-N
MW521.98 g/mol
LogP5.42
Rot. Bonds8

About [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate

[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate (PubChem CID 66623039) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
PubChem CID66623039
Molecular FormulaC27H25ClFN5O3
Molecular Weight521.98 g/mol
Exact Mass521.16
IUPAC Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@@H](COC(=O)Nc1cc2ccccc2cn1)Cc1ccccn1
InChIInChI=1S/C27H25ClFN5O3/c1-34(26(35)32-16-20-9-6-11-23(29)25(20)28)22(14-21-10-4-5-12-30-21)17-37-27(36)33-24-13-18-7-2-3-8-19(18)15-31-24/h2-13,15,22H,14,16-17H2,1H3,(H,32,35)(H,31,33,36)/t22-/m1/s1
InChIKeyJLALOJRRZFFEQN-JOCHJYFZSA-N
XLogP5.42
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea
CID 66622306
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622443
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 163632241

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate (CID 66623039) is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](COC(=O)Nc1cc2ccccc2cn1)Cc1ccccn1.
What is the InChIKey of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is JLALOJRRZFFEQN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c1-34(26(35)32-16-20-9-6-11-23(29)25(20)28)22(14-21-10-4-5-12-30-21)17-37-27(36)33-24-13-18-7-2-3-8-19(18)15-31-24/h2-13,15,22H,14,16-17H2,1H3,(H,32,35)(H,31,33,36)/t22-/m1/s1.
What are the key properties of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate?
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 521.98 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 66623039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).